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

C35H47F9O5 — CID 163973445

IUPAC10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
SMILESC=C1C(=O)CC2C3C(CC[C@]12C)C1=CCC(O)CC1[C@@H](O)C3CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C35H47F9O5/c1-19-27(46)18-26-28-23(14-15-31(19,26)2)22-12-11-21(45)17-25(22)29(47)24(28)10-8-6-4-3-5-7-9-20(30(48)49)13-16-32(36,37)33(38,39)34(40,41)35(42,43)44/h12,20-21,23-26,28-29,45,47H,1,3-11,13-18H2,2H3,(H,48,49)/t20?,21?,23?,24?,25?,26?,28?,29-,31+/m0/s1
InChIKeySSALWWVFDUHTGC-RVXRUIBUSA-N
MW718.74 g/mol
LogP8.92
Rot. Bonds15

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

10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid (PubChem CID 163973445) has the molecular formula C35H47F9O5 and a molecular weight of 718.74 g/mol. Its IUPAC name is 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid.

Molecular Properties

Compound Name10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
PubChem CID163973445
Molecular FormulaC35H47F9O5
Molecular Weight718.74 g/mol
Exact Mass718.33
IUPAC Name10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
SMILESC=C1C(=O)CC2C3C(CC[C@]12C)C1=CCC(O)CC1[C@@H](O)C3CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C35H47F9O5/c1-19-27(46)18-26-28-23(14-15-31(19,26)2)22-12-11-21(45)17-25(22)29(47)24(28)10-8-6-4-3-5-7-9-20(30(48)49)13-16-32(36,37)33(38,39)34(40,41)35(42,43)44/h12,20-21,23-26,28-29,45,47H,1,3-11,13-18H2,2H3,(H,48,49)/t20?,21?,23?,24?,25?,26?,28?,29-,31+/m0/s1
InChIKeySSALWWVFDUHTGC-RVXRUIBUSA-N
XLogP8.92
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.74
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diflucortolone Valerate
CID 91670
7alpha-Hydroxy-4-cholesten-3-one
CID 123743
7alpha-Hydroxy-3-oxo-4-cholen-24-oic acid
CID 193493
(24S)-7alpha,24-dihydroxycholest-4-en-3-one
CID 56927970
7 Alpha,26-dihydroxy-4-cholesten-3-one
CID 193396
7alpha-Hydroxy-3-oxo-4-cholestenoic acid
CID 3081085
7alpha,12alpha-Dihydroxy-3-oxochol-4-en-24-oic Acid
CID 5283996
(25R)-7alpha,26-dihydroxycholest-4-en-3-one
CID 11144200
7alpha,12alpha-Dihydroxy-3-oxochola-1,4-dien-24-oic Acid
CID 5283999
Bendigole D
CID 54764154
Fluocortin
CID 22875828
3beta-Hydroxy-7-oxochol-5-en-24-oic Acid
CID 5284138

Frequently Asked Questions

What is the IUPAC name of 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
The IUPAC name of 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid (CID 163973445) is 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid.
What is the SMILES notation for 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
The canonical SMILES for 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid is C=C1C(=O)CC2C3C(CC[C@]12C)C1=CCC(O)CC1[C@@H](O)C3CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
The InChIKey is SSALWWVFDUHTGC-RVXRUIBUSA-N. The full InChI is InChI=1S/C35H47F9O5/c1-19-27(46)18-26-28-23(14-15-31(19,26)2)22-12-11-21(45)17-25(22)29(47)24(28)10-8-6-4-3-5-7-9-20(30(48)49)13-16-32(36,37)33(38,39)34(40,41)35(42,43)44/h12,20-21,23-26,28-29,45,47H,1,3-11,13-18H2,2H3,(H,48,49)/t20?,21?,23?,24?,25?,26?,28?,29-,31+/m0/s1.
What are the key properties of 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid has a molecular weight of 718.74 g/mol, XLogP of 8.92, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid is sourced from PubChem (CID 163973445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).