(8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C29H40F2O7 — CID 91540146

About (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 91540146) has the molecular formula C29H40F2O7 and a molecular weight of 538.63 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 91540146
• Molecular Formula: C29H40F2O7
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.27
• IUPAC Name: (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: CCCC(OC(=O)O[C@]1(C(=O)O)[C@H](C)C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(C)C
• InChI: InChI=1S/C29H40F2O7/c1-7-8-22(15(2)3)37-25(36)38-29(24(34)35)16(4)11-18-19-13-21(30)20-12-17(32)9-10-26(20,5)28(19,31)23(33)14-27(18,29)6/h9-10,15-16,18-19,22-23,33H,7-8,11-14H2,1-6H3,(H,34,35)/t16-,18+,19+,22?,23+,26+,27+,28+,29+/m1/s1
• InChIKey: VBGPUFXJNAJNML-IOBCZRSHSA-N
• XLogP: 5.70
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 91540146) is (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CCCC(OC(=O)O[C@]1(C(=O)O)[C@H](C)C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(C)C.

What is the InChIKey of (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is VBGPUFXJNAJNML-IOBCZRSHSA-N. The full InChI is InChI=1S/C29H40F2O7/c1-7-8-22(15(2)3)37-25(36)38-29(24(34)35)16(4)11-18-19-13-21(30)20-12-17(32)9-10-26(20,5)28(19,31)23(33)14-27(18,29)6/h9-10,15-16,18-19,22-23,33H,7-8,11-14H2,1-6H3,(H,34,35)/t16-,18+,19+,22?,23+,26+,27+,28+,29+/m1/s1.

What are the key properties of (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

(8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 538.63 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 91540146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).