(7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

C34H51F5O6S — CID 10908581

IUPAC(7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
SMILESCOCOc1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](O)C[C@@H]12
InChIInChI=1S/C34H51F5O6S/c1-32-16-14-27-26-13-12-25(45-22-44-2)20-24(26)19-23(30(27)28(32)21-29(40)31(32)41)11-8-6-4-3-5-7-9-17-46(42,43)18-10-15-33(35,36)34(37,38)39/h12-13,20,23,27-31,40-41H,3-11,14-19,21-22H2,1-2H3/t23-,27-,28+,29+,30-,31+,32+/m1/s1
InChIKeyCVZZATRDQRSHJI-NVSWFHSOSA-N
MW682.83 g/mol
LogP7.60
Rot. Bonds17

About (7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

(7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol (PubChem CID 10908581) has the molecular formula C34H51F5O6S and a molecular weight of 682.83 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
PubChem CID10908581
Molecular FormulaC34H51F5O6S
Molecular Weight682.83 g/mol
Exact Mass682.33
IUPAC Name(7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
SMILESCOCOc1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](O)C[C@@H]12
InChIInChI=1S/C34H51F5O6S/c1-32-16-14-27-26-13-12-25(45-22-44-2)20-24(26)19-23(30(27)28(32)21-29(40)31(32)41)11-8-6-4-3-5-7-9-17-46(42,43)18-10-15-33(35,36)34(37,38)39/h12-13,20,23,27-31,40-41H,3-11,14-19,21-22H2,1-2H3/t23-,27-,28+,29+,30-,31+,32+/m1/s1
InChIKeyCVZZATRDQRSHJI-NVSWFHSOSA-N
XLogP7.60
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.83
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol?
The IUPAC name of (7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol (CID 10908581) is (7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol.
What is the SMILES notation for (7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol?
The canonical SMILES for (7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol is COCOc1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](O)C[C@@H]12.
What is the InChIKey of (7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol?
The InChIKey is CVZZATRDQRSHJI-NVSWFHSOSA-N. The full InChI is InChI=1S/C34H51F5O6S/c1-32-16-14-27-26-13-12-25(45-22-44-2)20-24(26)19-23(30(27)28(32)21-29(40)31(32)41)11-8-6-4-3-5-7-9-17-46(42,43)18-10-15-33(35,36)34(37,38)39/h12-13,20,23,27-31,40-41H,3-11,14-19,21-22H2,1-2H3/t23-,27-,28+,29+,30-,31+,32+/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol?
(7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol has a molecular weight of 682.83 g/mol, XLogP of 7.60, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol is sourced from PubChem (CID 10908581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).