(7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C33H49F5O3S — CID 131668050

IUPAC(7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C33H49F5O3S/c1-31-18-16-27-26-13-12-25(41-2)22-24(26)21-23(30(27)28(31)14-15-29(31)39)11-8-6-4-3-5-7-9-19-42(40)20-10-17-32(34,35)33(36,37)38/h12-13,22-23,27-30,39H,3-11,14-21H2,1-2H3/t23-,27-,28+,29+,30-,31+,42?/m1/s1
InChIKeyQRQZOWKZNIIWRQ-VNXSLSSRSA-N
MW620.81 g/mol
LogP8.99
Rot. Bonds15

About (7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 131668050) has the molecular formula C33H49F5O3S and a molecular weight of 620.81 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID131668050
Molecular FormulaC33H49F5O3S
Molecular Weight620.81 g/mol
Exact Mass620.33
IUPAC Name(7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C33H49F5O3S/c1-31-18-16-27-26-13-12-25(41-2)22-24(26)21-23(30(27)28(31)14-15-29(31)39)11-8-6-4-3-5-7-9-19-42(40)20-10-17-32(34,35)33(36,37)38/h12-13,22-23,27-30,39H,3-11,14-21H2,1-2H3/t23-,27-,28+,29+,30-,31+,42?/m1/s1
InChIKeyQRQZOWKZNIIWRQ-VNXSLSSRSA-N
XLogP8.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 58.99
H-Bond Donors ≤ 51
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 (7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 131668050) is (7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is COc1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is QRQZOWKZNIIWRQ-VNXSLSSRSA-N. The full InChI is InChI=1S/C33H49F5O3S/c1-31-18-16-27-26-13-12-25(41-2)22-24(26)21-23(30(27)28(31)14-15-29(31)39)11-8-6-4-3-5-7-9-19-42(40)20-10-17-32(34,35)33(36,37)38/h12-13,22-23,27-30,39H,3-11,14-21H2,1-2H3/t23-,27-,28+,29+,30-,31+,42?/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 620.81 g/mol, XLogP of 8.99, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 131668050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).