(14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one

C27H40O5 — CID 69497690

IUPAC(14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CCC(=O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC=CCC4(C)C3CCC12C
InChIInChI=1S/C27H40O5/c1-23(2,30)13-11-22(29)26(5,31)21-10-15-27(32)19-16-20(28)18-8-6-7-12-24(18,3)17(19)9-14-25(21,27)4/h6-7,16-18,21,30-32H,8-15H2,1-5H3/t17?,18?,21?,24?,25?,26-,27-/m1/s1
InChIKeyLYWKYWMYZFIWQQ-JUGDUVMKSA-N
MW444.61 g/mol
LogP3.90
Rot. Bonds5

About (14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one

(14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 69497690) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is (14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID69497690
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name(14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CCC(=O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC=CCC4(C)C3CCC12C
InChIInChI=1S/C27H40O5/c1-23(2,30)13-11-22(29)26(5,31)21-10-15-27(32)19-16-20(28)18-8-6-7-12-24(18,3)17(19)9-14-25(21,27)4/h6-7,16-18,21,30-32H,8-15H2,1-5H3/t17?,18?,21?,24?,25?,26-,27-/m1/s1
InChIKeyLYWKYWMYZFIWQQ-JUGDUVMKSA-N
XLogP3.90
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one (CID 69497690) is (14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)(O)CCC(=O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC=CCC4(C)C3CCC12C.
What is the InChIKey of (14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is LYWKYWMYZFIWQQ-JUGDUVMKSA-N. The full InChI is InChI=1S/C27H40O5/c1-23(2,30)13-11-22(29)26(5,31)21-10-15-27(32)19-16-20(28)18-8-6-7-12-24(18,3)17(19)9-14-25(21,27)4/h6-7,16-18,21,30-32H,8-15H2,1-5H3/t17?,18?,21?,24?,25?,26-,27-/m1/s1.
What are the key properties of (14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
(14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 444.61 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 69497690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).