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

C27H28O4 — CID 138626842

IUPAC(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#CC1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@]2(C)[C@H]1O
InChIInChI=1S/C27H28O4/c1-3-15-11-22-20-7-4-16-10-18(28)6-8-19(16)25(20)21(13-27(22,2)26(15)29)17-5-9-23-24(12-17)31-14-30-23/h1,5,9-10,12,15,20-22,26,29H,4,6-8,11,13-14H2,2H3/t15?,20-,21+,22-,26-,27-/m0/s1
InChIKeyUVMZKBQGBMIJDQ-PRLHSQIESA-N
MW416.52 g/mol
LogP4.53
Rot. Bonds1

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

(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 138626842) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID138626842
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#CC1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@]2(C)[C@H]1O
InChIInChI=1S/C27H28O4/c1-3-15-11-22-20-7-4-16-10-18(28)6-8-19(16)25(20)21(13-27(22,2)26(15)29)17-5-9-23-24(12-17)31-14-30-23/h1,5,9-10,12,15,20-22,26,29H,4,6-8,11,13-14H2,2H3/t15?,20-,21+,22-,26-,27-/m0/s1
InChIKeyUVMZKBQGBMIJDQ-PRLHSQIESA-N
XLogP4.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane
CID 145342612
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne
CID 145342814
(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-16-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 126612465
(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 56982996
(8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57251761
(8S,11R,13S,14S,17S)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129307044
11-(3-cyclopropylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
CID 145342757
(8S,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54073976
11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342510
11-(4-tert-butylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne
CID 145342646
11-[3,5-dichloro-4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
CID 145342754
11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene
CID 145342668

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 138626842) is (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C#CC1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@]2(C)[C@H]1O.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UVMZKBQGBMIJDQ-PRLHSQIESA-N. The full InChI is InChI=1S/C27H28O4/c1-3-15-11-22-20-7-4-16-10-18(28)6-8-19(16)25(20)21(13-27(22,2)26(15)29)17-5-9-23-24(12-17)31-14-30-23/h1,5,9-10,12,15,20-22,26,29H,4,6-8,11,13-14H2,2H3/t15?,20-,21+,22-,26-,27-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 416.52 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-16-ethynyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 138626842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).