(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

C26H32N4O4S — CID 99574193

IUPAC(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
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)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C26H32N4O4S/c1-24-7-5-15(31)9-14(24)3-4-16-17-6-8-26(34,25(17,2)10-18(32)20(16)24)19(33)11-35-23-21-22(28-12-27-21)29-13-30-23/h9,12-13,16-18,20,32,34H,3-8,10-11H2,1-2H3,(H,27,28,29,30)/t16-,17-,18-,20+,24-,25-,26+/m0/s1
InChIKeyIXFGOZFADMXDQJ-GFSJTYNTSA-N
MW496.63 g/mol
LogP3.25
Rot. Bonds4

About (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

(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 (PubChem CID 99574193) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99574193
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name(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
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)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C26H32N4O4S/c1-24-7-5-15(31)9-14(24)3-4-16-17-6-8-26(34,25(17,2)10-18(32)20(16)24)19(33)11-35-23-21-22(28-12-27-21)29-13-30-23/h9,12-13,16-18,20,32,34H,3-8,10-11H2,1-2H3,(H,27,28,29,30)/t16-,17-,18-,20+,24-,25-,26+/m0/s1
InChIKeyIXFGOZFADMXDQJ-GFSJTYNTSA-N
XLogP3.25
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(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,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
(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;propanoic acid
CID 66615675

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)CSc1ncnc2nc[nH]c12.
What is the InChIKey of (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?
The InChIKey is IXFGOZFADMXDQJ-GFSJTYNTSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-24-7-5-15(31)9-14(24)3-4-16-17-6-8-26(34,25(17,2)10-18(32)20(16)24)19(33)11-35-23-21-22(28-12-27-21)29-13-30-23/h9,12-13,16-18,20,32,34H,3-8,10-11H2,1-2H3,(H,27,28,29,30)/t16-,17-,18-,20+,24-,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.63 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99574193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).