(17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

C29H38O2S — CID 59676565

IUPAC(17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCSc1cc2c(cc1O)CCC1C2CCC2C1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H38O2S/c1-28(2,3)20-8-5-18(6-9-20)17-29(31)14-13-23-21-10-7-19-15-26(30)27(32-4)16-24(19)22(21)11-12-25(23)29/h5-6,8-9,15-16,21-23,25,30-31H,7,10-14,17H2,1-4H3/t21?,22?,23?,25?,29-/m1/s1
InChIKeyJCWZKINICKJCRC-KBKMUVRSSA-N
MW450.69 g/mol
LogP6.85
Rot. Bonds3

About (17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

(17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 59676565) has the molecular formula C29H38O2S and a molecular weight of 450.69 g/mol. Its IUPAC name is (17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID59676565
Molecular FormulaC29H38O2S
Molecular Weight450.69 g/mol
Exact Mass450.26
IUPAC Name(17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCSc1cc2c(cc1O)CCC1C2CCC2C1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H38O2S/c1-28(2,3)20-8-5-18(6-9-20)17-29(31)14-13-23-21-10-7-19-15-26(30)27(32-4)16-24(19)22(21)11-12-25(23)29/h5-6,8-9,15-16,21-23,25,30-31H,7,10-14,17H2,1-4H3/t21?,22?,23?,25?,29-/m1/s1
InChIKeyJCWZKINICKJCRC-KBKMUVRSSA-N
XLogP6.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 59676565) is (17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol is CSc1cc2c(cc1O)CCC1C2CCC2C1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is JCWZKINICKJCRC-KBKMUVRSSA-N. The full InChI is InChI=1S/C29H38O2S/c1-28(2,3)20-8-5-18(6-9-20)17-29(31)14-13-23-21-10-7-19-15-26(30)27(32-4)16-24(19)22(21)11-12-25(23)29/h5-6,8-9,15-16,21-23,25,30-31H,7,10-14,17H2,1-4H3/t21?,22?,23?,25?,29-/m1/s1.
What are the key properties of (17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 450.69 g/mol, XLogP of 6.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 59676565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).