(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C23H31N3O4S — CID 58480536

IUPAC(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1cn[nH]n1
InChIInChI=1S/C23H31N3O4S/c1-21-7-5-14(27)9-13(21)3-4-15-16-6-8-23(30,22(16,2)10-17(28)20(15)21)18(29)12-31-19-11-24-26-25-19/h9,11,15-17,20,28,30H,3-8,10,12H2,1-2H3,(H,24,25,26)/t15?,16?,17?,20?,21?,22?,23-/m0/s1
InChIKeyLOAJJDLTDBBRIY-WXQGBFPBSA-N
MW445.59 g/mol
LogP2.70
Rot. Bonds4

About (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 58480536) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID58480536
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1cn[nH]n1
InChIInChI=1S/C23H31N3O4S/c1-21-7-5-14(27)9-13(21)3-4-15-16-6-8-23(30,22(16,2)10-17(28)20(15)21)18(29)12-31-19-11-24-26-25-19/h9,11,15-17,20,28,30H,3-8,10,12H2,1-2H3,(H,24,25,26)/t15?,16?,17?,20?,21?,22?,23-/m0/s1
InChIKeyLOAJJDLTDBBRIY-WXQGBFPBSA-N
XLogP2.70
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-methylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10408231
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(8S,9S,10R,11S,13S,14R,17R)-11,17-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)acetyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11874453
11,17-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)acetyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 3698530
11,17-dihydroxy-10,13-dimethyl-17-[2-(7H-purin-6-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4528840
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(7H-purin-6-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99574193
(8S,9S,10R,11S,13S,14S,17R)-17-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70687805
(8S,9S,10R,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46856319
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 66696733
[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate
CID 3075804
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58363200

Frequently Asked Questions

What is the IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 58480536) is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1cn[nH]n1.
What is the InChIKey of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LOAJJDLTDBBRIY-WXQGBFPBSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-21-7-5-14(27)9-13(21)3-4-15-16-6-8-23(30,22(16,2)10-17(28)20(15)21)18(29)12-31-19-11-24-26-25-19/h9,11,15-17,20,28,30H,3-8,10,12H2,1-2H3,(H,24,25,26)/t15?,16?,17?,20?,21?,22?,23-/m0/s1.
What are the key properties of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 445.59 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58480536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).