narbomycin - PubChem Public Chemical Database

narbomycin - Substance Summary (SID 14159)

structure

Table of Contents

Drug and Chemical Information

Drug and Chemical Information: (Total:1)

Safety and Toxicology

TOXLINE - Citations to the toxicological literature

Data Source:

Depositor: KEGG
External ID: C11998

Properties Computed from Structure:

Molecular Weight	509.67528 [g/mol]
Molecular Formula	C₂₈H₄₇NO₇
XLogP3-AA	4.4
H-Bond Donor	1
H-Bond Acceptor	8
Rotatable Bond Count	4
Tautomer Count	25
Exact Mass	509.335253
MonoIsotopic Mass	509.335253
Topological Polar Surface Area	102
Heavy Atom Count	36
Formal Charge	0
Complexity	797
Isotope Atom Count	0
Defined Atom StereoCenter Count	11
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	1
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: (2R,5R,6R,7E,10R,12S,13S,14R)-13-[(2S,3R,4S,
6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,10,12,
14-pentamethyl-4-oxacyclotetradec-7-ene-1,3,9-trione
Canonical SMILES: CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)C
Isomeric SMILES: CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)
O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C
InChI: InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)
20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,
25-26,28,32H,10,13-14H2,1-9H3/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,
25-,26+,28+/m1/s1

InChIKey: OXFYAOOMMKGGAI-JLTOUBQASA-N

Substance Information:

SID 14159

Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 5282036

Create Date: 2005-06-24

Related Substances:

Same: 3 Links
Same, Connectivity: 14 Links

Similar Substances: 339 Links

Depositor-Supplied Comments:

CAS: 6036-25-5
3DMET: B04404