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

C30H40F2O7 — CID 69246479

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

(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2,2,3,3-tetramethylcyclopropyl)methoxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 69246479) has the molecular formula C30H40F2O7 and a molecular weight of 550.64 g/mol. Its IUPAC name is (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2,2,3,3-tetramethylcyclopropyl)methoxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2,2,3,3-tetramethylcyclopropyl)methoxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 69246479
• Molecular Formula: C30H40F2O7
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.27
• IUPAC Name: (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2,2,3,3-tetramethylcyclopropyl)methoxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: C[C@@H]1C[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)[C@]1(OC(=O)OCC1C(C)(C)C1(C)C)C(=O)O
• InChI: InChI=1S/C30H40F2O7/c1-15-10-17-18-12-20(31)19-11-16(33)8-9-27(19,6)29(18,32)22(34)13-28(17,7)30(15,23(35)36)39-24(37)38-14-21-25(2,3)26(21,4)5/h8-9,11,15,17-18,20-22,34H,10,12-14H2,1-7H3,(H,35,36)/t15-,17+,18+,20+,22+,27+,28+,29?,30-/m1/s1
• InChIKey: MRCCTGACPIFDEL-QPWXGXNHSA-N
• XLogP: 5.21
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.21
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,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2,2,3,3-tetramethylcyclopropyl)methoxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2,2,3,3-tetramethylcyclopropyl)methoxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 69246479) is (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2,2,3,3-tetramethylcyclopropyl)methoxycarbonyloxy]-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,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2,2,3,3-tetramethylcyclopropyl)methoxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2,2,3,3-tetramethylcyclopropyl)methoxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@@H]1C[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)[C@]1(OC(=O)OCC1C(C)(C)C1(C)C)C(=O)O.

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

The InChIKey is MRCCTGACPIFDEL-QPWXGXNHSA-N. The full InChI is InChI=1S/C30H40F2O7/c1-15-10-17-18-12-20(31)19-11-16(33)8-9-27(19,6)29(18,32)22(34)13-28(17,7)30(15,23(35)36)39-24(37)38-14-21-25(2,3)26(21,4)5/h8-9,11,15,17-18,20-22,34H,10,12-14H2,1-7H3,(H,35,36)/t15-,17+,18+,20+,22+,27+,28+,29?,30-/m1/s1.

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

(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2,2,3,3-tetramethylcyclopropyl)methoxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 550.64 g/mol, XLogP of 5.21, 4 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,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2,2,3,3-tetramethylcyclopropyl)methoxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 69246479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).