(6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C30H35F2N3O4 — CID 144519877

IUPAC(6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCN(C[C@]1(C(=O)CO)CCC2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1nc2ccccc2[nH]1
InChIInChI=1S/C30H35F2N3O4/c1-27-10-8-17(37)12-20(27)21(31)13-19-18-9-11-29(25(39)15-36,28(18,2)14-24(38)30(19,27)32)16-35(3)26-33-22-6-4-5-7-23(22)34-26/h4-8,10,12,18-19,21,24,36,38H,9,11,13-16H2,1-3H3,(H,33,34)/t18?,19-,21-,24-,27-,28-,29-,30-/m0/s1
InChIKeyMRHIPQQXBBIPIY-HVYONWLCSA-N
MW539.62 g/mol
LogP3.87
Rot. Bonds5

About (6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 144519877) has the molecular formula C30H35F2N3O4 and a molecular weight of 539.62 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID144519877
Molecular FormulaC30H35F2N3O4
Molecular Weight539.62 g/mol
Exact Mass539.26
IUPAC Name(6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCN(C[C@]1(C(=O)CO)CCC2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1nc2ccccc2[nH]1
InChIInChI=1S/C30H35F2N3O4/c1-27-10-8-17(37)12-20(27)21(31)13-19-18-9-11-29(25(39)15-36,28(18,2)14-24(38)30(19,27)32)16-35(3)26-33-22-6-4-5-7-23(22)34-26/h4-8,10,12,18-19,21,24,36,38H,9,11,13-16H2,1-3H3,(H,33,34)/t18?,19-,21-,24-,27-,28-,29-,30-/m0/s1
InChIKeyMRHIPQQXBBIPIY-HVYONWLCSA-N
XLogP3.87
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,17R)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57396585
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57400033
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57403536
(8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57403554
[(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(1H-benzimidazol-2-ylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 155556013
(11S,16R,17R)-17-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 44132036
(11S,17R)-17-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 44132368
CID 58362830
CID 58362830
CID 58362862
CID 58362862
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 71245287
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 71245315
6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 123429126

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 144519877) is (6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CN(C[C@]1(C(=O)CO)CCC2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1nc2ccccc2[nH]1.
What is the InChIKey of (6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MRHIPQQXBBIPIY-HVYONWLCSA-N. The full InChI is InChI=1S/C30H35F2N3O4/c1-27-10-8-17(37)12-20(27)21(31)13-19-18-9-11-29(25(39)15-36,28(18,2)14-24(38)30(19,27)32)16-35(3)26-33-22-6-4-5-7-23(22)34-26/h4-8,10,12,18-19,21,24,36,38H,9,11,13-16H2,1-3H3,(H,33,34)/t18?,19-,21-,24-,27-,28-,29-,30-/m0/s1.
What are the key properties of (6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 539.62 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 144519877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).