10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid

C34H45F9O4 — CID 53318530

IUPAC10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C34H45F9O4/c1-30-16-15-25-24-11-10-23(44)19-22(24)18-21(28(25)26(30)12-13-27(30)45)9-7-5-3-2-4-6-8-20(29(46)47)14-17-31(35,36)32(37,38)33(39,40)34(41,42)43/h10-11,19-21,25-28,44-45H,2-9,12-18H2,1H3,(H,46,47)/t20?,21-,25-,26+,27+,28-,30+/m1/s1
InChIKeyJDZWFSIFQRMXQN-CKZFDKJMSA-N
MW688.71 g/mol
LogP9.91
Rot. Bonds15

About 10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid

10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid (PubChem CID 53318530) has the molecular formula C34H45F9O4 and a molecular weight of 688.71 g/mol. Its IUPAC name is 10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid.

Molecular Properties

Compound Name10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
PubChem CID53318530
Molecular FormulaC34H45F9O4
Molecular Weight688.71 g/mol
Exact Mass688.32
IUPAC Name10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C34H45F9O4/c1-30-16-15-25-24-11-10-23(44)19-22(24)18-21(28(25)26(30)12-13-27(30)45)9-7-5-3-2-4-6-8-20(29(46)47)14-17-31(35,36)32(37,38)33(39,40)34(41,42)43/h10-11,19-21,25-28,44-45H,2-9,12-18H2,1H3,(H,46,47)/t20?,21-,25-,26+,27+,28-,30+/m1/s1
InChIKeyJDZWFSIFQRMXQN-CKZFDKJMSA-N
XLogP9.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.71
LogP ≤ 59.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
The IUPAC name of 10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid (CID 53318530) is 10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid.
What is the SMILES notation for 10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
The canonical SMILES for 10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of 10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
The InChIKey is JDZWFSIFQRMXQN-CKZFDKJMSA-N. The full InChI is InChI=1S/C34H45F9O4/c1-30-16-15-25-24-11-10-23(44)19-22(24)18-21(28(25)26(30)12-13-27(30)45)9-7-5-3-2-4-6-8-20(29(46)47)14-17-31(35,36)32(37,38)33(39,40)34(41,42)43/h10-11,19-21,25-28,44-45H,2-9,12-18H2,1H3,(H,46,47)/t20?,21-,25-,26+,27+,28-,30+/m1/s1.
What are the key properties of 10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid has a molecular weight of 688.71 g/mol, XLogP of 9.91, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid is sourced from PubChem (CID 53318530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).