CID 71456093

C39H63N2O4 — CID 71456093

IUPAC—
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NC6CC(C)(C)N([O])C(C)(C)C6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C39H63N2O4/c1-32(2)21-24(22-33(3,4)41(32)45)40-31(44)36(8)17-16-35(7)18-19-38(10)25(26(35)23-36)20-27(42)30-37(9)14-13-29(43)34(5,6)28(37)12-15-39(30,38)11/h20,24,26,28-30,43H,12-19,21-23H2,1-11H3,(H,40,44)/t26-,28-,29-,30+,35+,36-,37-,38+,39+/m0/s1
InChIKeyJGSXXLDEERVXGW-JCFOGTIMSA-N
MW623.94 g/mol
LogP7.81
Rot. Bonds2

About CID 71456093

CID 71456093 (PubChem CID 71456093) has the molecular formula C39H63N2O4 and a molecular weight of 623.94 g/mol.

Molecular Properties

Compound NameCID 71456093
PubChem CID71456093
Molecular FormulaC39H63N2O4
Molecular Weight623.94 g/mol
Exact Mass623.48
IUPAC Name—
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NC6CC(C)(C)N([O])C(C)(C)C6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C39H63N2O4/c1-32(2)21-24(22-33(3,4)41(32)45)40-31(44)36(8)17-16-35(7)18-19-38(10)25(26(35)23-36)20-27(42)30-37(9)14-13-29(43)34(5,6)28(37)12-15-39(30,38)11/h20,24,26,28-30,43H,12-19,21-23H2,1-11H3,(H,40,44)/t26-,28-,29-,30+,35+,36-,37-,38+,39+/m0/s1
InChIKeyJGSXXLDEERVXGW-JCFOGTIMSA-N
XLogP7.81
TPSA89.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.94
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 71461535
CID 71461535
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 23426892
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 16757767
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 18530175
(2S,4aS,6aS,6bR,10S,12aS,14bS)-2-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 22804397
(2S,4aS,6aR,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 97182165
(2R,4aR,6aS,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 53393510
(6aR,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 67197437
(2R,4aR,6aS,6aR,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 170851295
(2S,4aS,6aR,6aS,6bS,8aR,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 124721092
methyl (2S,4aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10950995

Frequently Asked Questions

What is the IUPAC name of CID 71456093?
The IUPAC name of CID 71456093 (CID 71456093) is not available.
What is the SMILES notation for CID 71456093?
The canonical SMILES for CID 71456093 is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NC6CC(C)(C)N([O])C(C)(C)C6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of CID 71456093?
The InChIKey is JGSXXLDEERVXGW-JCFOGTIMSA-N. The full InChI is InChI=1S/C39H63N2O4/c1-32(2)21-24(22-33(3,4)41(32)45)40-31(44)36(8)17-16-35(7)18-19-38(10)25(26(35)23-36)20-27(42)30-37(9)14-13-29(43)34(5,6)28(37)12-15-39(30,38)11/h20,24,26,28-30,43H,12-19,21-23H2,1-11H3,(H,40,44)/t26-,28-,29-,30+,35+,36-,37-,38+,39+/m0/s1.
What are the key properties of CID 71456093?
CID 71456093 has a molecular weight of 623.94 g/mol, XLogP of 7.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71456093 is sourced from PubChem (CID 71456093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).