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

C35H45F9O4 — CID 143089001

IUPAC10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
SMILESC=C1CCC2C3C(CC[C@]12C)c1ccc(O)cc1[C@@H](O)C3CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C35H45F9O4/c1-20-11-14-27-28-24(16-17-31(20,27)2)23-13-12-22(45)19-26(23)29(46)25(28)10-8-6-4-3-5-7-9-21(30(47)48)15-18-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-13,19,21,24-25,27-29,45-46H,1,3-11,14-18H2,2H3,(H,47,48)/t21?,24?,25?,27?,28?,29-,31+/m0/s1
InChIKeySIKZQIVIFPZTQN-AAVYHZOUSA-N
MW700.72 g/mol
LogP10.59
Rot. Bonds15

About 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid (PubChem CID 143089001) has the molecular formula C35H45F9O4 and a molecular weight of 700.72 g/mol. Its IUPAC name is 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
PubChem CID143089001
Molecular FormulaC35H45F9O4
Molecular Weight700.72 g/mol
Exact Mass700.32
IUPAC Name10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
SMILESC=C1CCC2C3C(CC[C@]12C)c1ccc(O)cc1[C@@H](O)C3CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C35H45F9O4/c1-20-11-14-27-28-24(16-17-31(20,27)2)23-13-12-22(45)19-26(23)29(46)25(28)10-8-6-4-3-5-7-9-21(30(47)48)15-18-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-13,19,21,24-25,27-29,45-46H,1,3-11,14-18H2,2H3,(H,47,48)/t21?,24?,25?,27?,28?,29-,31+/m0/s1
InChIKeySIKZQIVIFPZTQN-AAVYHZOUSA-N
XLogP10.59
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.72
LogP ≤ 510.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid (CID 143089001) is 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid is C=C1CCC2C3C(CC[C@]12C)c1ccc(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-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
The InChIKey is SIKZQIVIFPZTQN-AAVYHZOUSA-N. The full InChI is InChI=1S/C35H45F9O4/c1-20-11-14-27-28-24(16-17-31(20,27)2)23-13-12-22(45)19-26(23)29(46)25(28)10-8-6-4-3-5-7-9-21(30(47)48)15-18-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-13,19,21,24-25,27-29,45-46H,1,3-11,14-18H2,2H3,(H,47,48)/t21?,24?,25?,27?,28?,29-,31+/m0/s1.
What are the key properties of 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid has a molecular weight of 700.72 g/mol, XLogP of 10.59, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid is sourced from PubChem (CID 143089001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).