(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C27H32N2O4S2 — CID 70689840

IUPAC(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2s1
InChIInChI=1S/C27H32N2O4S2/c1-25-9-7-16(30)12-15(25)5-6-17-18-8-10-27(33,26(18,2)13-19(31)22(17)25)21(32)14-34-24-29-23-20(35-24)4-3-11-28-23/h3-4,11-12,17-19,22,31,33H,5-10,13-14H2,1-2H3/t17-,18-,19-,22+,25-,26-,27-/m0/s1
InChIKeyUVWUCKZSCUBVPC-TZDXYYDNSA-N
MW512.70 g/mol
LogP4.59
Rot. Bonds4

About (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70689840) has the molecular formula C27H32N2O4S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70689840
Molecular FormulaC27H32N2O4S2
Molecular Weight512.70 g/mol
Exact Mass512.18
IUPAC Name(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2s1
InChIInChI=1S/C27H32N2O4S2/c1-25-9-7-16(30)12-15(25)5-6-17-18-8-10-27(33,26(18,2)13-19(31)22(17)25)21(32)14-34-24-29-23-20(35-24)4-3-11-28-23/h3-4,11-12,17-19,22,31,33H,5-10,13-14H2,1-2H3/t17-,18-,19-,22+,25-,26-,27-/m0/s1
InChIKeyUVWUCKZSCUBVPC-TZDXYYDNSA-N
XLogP4.59
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-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

(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
(17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 161348265
(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 160891651
(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
(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
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
(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
(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
(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
(17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 58362837

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70689840) is (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-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 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2s1.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UVWUCKZSCUBVPC-TZDXYYDNSA-N. The full InChI is InChI=1S/C27H32N2O4S2/c1-25-9-7-16(30)12-15(25)5-6-17-18-8-10-27(33,26(18,2)13-19(31)22(17)25)21(32)14-34-24-29-23-20(35-24)4-3-11-28-23/h3-4,11-12,17-19,22,31,33H,5-10,13-14H2,1-2H3/t17-,18-,19-,22+,25-,26-,27-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 512.70 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70689840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).