(8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C34H42O5 — CID 58115443

IUPAC(8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCCc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@H](CCCC(=O)CCc4ccc5c(c4)OCO5)CC(=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C34H42O5/c1-3-5-23-17-28-22(18-29(23)36)10-12-27-26(28)14-15-34(2)32(37)19-24(33(27)34)6-4-7-25(35)11-8-21-9-13-30-31(16-21)39-20-38-30/h9,13,16-18,24,26-27,33,36H,3-8,10-12,14-15,19-20H2,1-2H3/t24-,26+,27-,33+,34-/m1/s1
InChIKeyHYFOJMAIZWVVSJ-QUPVNTMMSA-N
MW530.71 g/mol
LogP7.10
Rot. Bonds9

About (8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 58115443) has the molecular formula C34H42O5 and a molecular weight of 530.71 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID58115443
Molecular FormulaC34H42O5
Molecular Weight530.71 g/mol
Exact Mass530.30
IUPAC Name(8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCCc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@H](CCCC(=O)CCc4ccc5c(c4)OCO5)CC(=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C34H42O5/c1-3-5-23-17-28-22(18-29(23)36)10-12-27-26(28)14-15-34(2)32(37)19-24(33(27)34)6-4-7-25(35)11-8-21-9-13-30-31(16-21)39-20-38-30/h9,13,16-18,24,26-27,33,36H,3-8,10-12,14-15,19-20H2,1-2H3/t24-,26+,27-,33+,34-/m1/s1
InChIKeyHYFOJMAIZWVVSJ-QUPVNTMMSA-N
XLogP7.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 15948913
(8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 58115442
[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68806997
N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 15950278
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
N-benzyl-4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 143047577
3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 123166575
ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
CID 66624083
4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide
CID 87181879
4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 129073709
N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide
CID 11432089
[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 69231188

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 58115443) is (8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCCc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@H](CCCC(=O)CCc4ccc5c(c4)OCO5)CC(=O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of (8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is HYFOJMAIZWVVSJ-QUPVNTMMSA-N. The full InChI is InChI=1S/C34H42O5/c1-3-5-23-17-28-22(18-29(23)36)10-12-27-26(28)14-15-34(2)32(37)19-24(33(27)34)6-4-7-25(35)11-8-21-9-13-30-31(16-21)39-20-38-30/h9,13,16-18,24,26-27,33,36H,3-8,10-12,14-15,19-20H2,1-2H3/t24-,26+,27-,33+,34-/m1/s1.
What are the key properties of (8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 530.71 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 58115443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).