(6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C29H36F2O7 — CID 67319553

About (6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 67319553) has the molecular formula C29H36F2O7 and a molecular weight of 534.60 g/mol. Its IUPAC name is (6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 67319553
• Molecular Formula: C29H36F2O7
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.24
• IUPAC Name: (6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: CC1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)C1(OC(=O)OC1CC2CCC1C2)C(=O)O
• InChI: InChI=1S/C29H36F2O7/c1-14-8-18-19-12-21(30)20-11-17(32)6-7-26(20,2)28(19,31)23(33)13-27(18,3)29(14,24(34)35)38-25(36)37-22-10-15-4-5-16(22)9-15/h6-7,11,14-16,18-19,21-23,33H,4-5,8-10,12-13H2,1-3H3,(H,34,35)/t14?,15?,16?,18-,19-,21-,22?,23-,26-,27-,28?,29?/m0/s1
• InChIKey: QSMWYCRNHWTFNA-PCEDFXQMSA-N
• XLogP: 4.72
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 67319553) is (6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for (6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CC1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)C1(OC(=O)OC1CC2CCC1C2)C(=O)O.

What is the InChIKey of (6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is QSMWYCRNHWTFNA-PCEDFXQMSA-N. The full InChI is InChI=1S/C29H36F2O7/c1-14-8-18-19-12-21(30)20-11-17(32)6-7-26(20,2)28(19,31)23(33)13-27(18,3)29(14,24(34)35)38-25(36)37-22-10-15-4-5-16(22)9-15/h6-7,11,14-16,18-19,21-23,33H,4-5,8-10,12-13H2,1-3H3,(H,34,35)/t14?,15?,16?,18-,19-,21-,22?,23-,26-,27-,28?,29?/m0/s1.

What are the key properties of (6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

(6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 534.60 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,10S,11S,13S,14S)-17-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 67319553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).