(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C26H32N2O4S — CID 57401833

IUPAC(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCc1ccnc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)n1
InChIInChI=1S/C26H32N2O4S/c1-15-8-11-27-23(28-15)33-14-21(31)26(32)10-7-19-18-5-4-16-12-17(29)6-9-24(16,2)22(18)20(30)13-25(19,26)3/h6,8-9,11-12,18-20,22,30,32H,4-5,7,10,13-14H2,1-3H3/t18-,19-,20-,22+,24-,25-,26-/m0/s1
InChIKeyCRPUXBKNGRLLDG-OKKNSTDLSA-N
MW468.62 g/mol
LogP3.46
Rot. Bonds4

About (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 57401833) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID57401833
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCc1ccnc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)n1
InChIInChI=1S/C26H32N2O4S/c1-15-8-11-27-23(28-15)33-14-21(31)26(32)10-7-19-18-5-4-16-12-17(29)6-9-24(16,2)22(18)20(30)13-25(19,26)3/h6,8-9,11-12,18-20,22,30,32H,4-5,7,10,13-14H2,1-3H3/t18-,19-,20-,22+,24-,25-,26-/m0/s1
InChIKeyCRPUXBKNGRLLDG-OKKNSTDLSA-N
XLogP3.46
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 57401833) is (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is Cc1ccnc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)n1.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is CRPUXBKNGRLLDG-OKKNSTDLSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-15-8-11-27-23(28-15)33-14-21(31)26(32)10-7-19-18-5-4-16-12-17(29)6-9-24(16,2)22(18)20(30)13-25(19,26)3/h6,8-9,11-12,18-20,22,30,32H,4-5,7,10,13-14H2,1-3H3/t18-,19-,20-,22+,24-,25-,26-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 468.62 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57401833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).