(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H38N2O4S — CID 70696161

IUPAC(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCn1c(SCC(=O)[C@@]2(O)CC[C@@]3(C)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIInChI=1S/C30H38N2O4S/c1-27-12-11-19(33)15-18(27)9-10-20-25(27)23(34)16-29(3)28(20,2)13-14-30(29,36)24(35)17-37-26-31-21-7-5-6-8-22(21)32(26)4/h5-8,15,20,23,25,34,36H,9-14,16-17H2,1-4H3/t20-,23+,25-,27+,28+,29+,30+/m1/s1
InChIKeyNEPZSVKZUQUWAH-GVRKOPHQSA-N
MW522.71 g/mol
LogP4.86
Rot. Bonds4

About (8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70696161) has the molecular formula C30H38N2O4S and a molecular weight of 522.71 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID70696161
Molecular FormulaC30H38N2O4S
Molecular Weight522.71 g/mol
Exact Mass522.26
IUPAC Name(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCn1c(SCC(=O)[C@@]2(O)CC[C@@]3(C)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIInChI=1S/C30H38N2O4S/c1-27-12-11-19(33)15-18(27)9-10-20-25(27)23(34)16-29(3)28(20,2)13-14-30(29,36)24(35)17-37-26-31-21-7-5-6-8-22(21)32(26)4/h5-8,15,20,23,25,34,36H,9-14,16-17H2,1-4H3/t20-,23+,25-,27+,28+,29+,30+/m1/s1
InChIKeyNEPZSVKZUQUWAH-GVRKOPHQSA-N
XLogP4.86
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

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CID 44132036
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CID 44132368

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 70696161) is (8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is Cn1c(SCC(=O)[C@@]2(O)CC[C@@]3(C)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21.
What is the InChIKey of (8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is NEPZSVKZUQUWAH-GVRKOPHQSA-N. The full InChI is InChI=1S/C30H38N2O4S/c1-27-12-11-19(33)15-18(27)9-10-20-25(27)23(34)16-29(3)28(20,2)13-14-30(29,36)24(35)17-37-26-31-21-7-5-6-8-22(21)32(26)4/h5-8,15,20,23,25,34,36H,9-14,16-17H2,1-4H3/t20-,23+,25-,27+,28+,29+,30+/m1/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 522.71 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70696161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).