(11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C19H28O2 — CID 168849685

IUPAC(11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES[2H]C1=C2C([2H])([2H])CC3C(C(C)C[C@@]4(C)C3CC[C@@H]4O)C2([2H])CC([2H])([2H])C1=O
InChIInChI=1S/C19H28O2/c1-11-10-19(2)16(7-8-17(19)21)15-5-3-12-9-13(20)4-6-14(12)18(11)15/h9,11,14-18,21H,3-8,10H2,1-2H3/t11?,14?,15?,16?,17-,18?,19-/m0/s1/i3D2,4D2,9D,14D
InChIKeyQCNNHARIRLYUAB-BVHNGXGZSA-N
MW294.47 g/mol
LogP3.74
Rot. Bonds

About (11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 168849685) has the molecular formula C19H28O2 and a molecular weight of 294.47 g/mol. Its IUPAC name is (11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID168849685
Molecular FormulaC19H28O2
Molecular Weight294.47 g/mol
Exact Mass294.25
IUPAC Name(11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES[2H]C1=C2C([2H])([2H])CC3C(C(C)C[C@@]4(C)C3CC[C@@H]4O)C2([2H])CC([2H])([2H])C1=O
InChIInChI=1S/C19H28O2/c1-11-10-19(2)16(7-8-17(19)21)15-5-3-12-9-13(20)4-6-14(12)18(11)15/h9,11,14-18,21H,3-8,10H2,1-2H3/t11?,14?,15?,16?,17-,18?,19-/m0/s1/i3D2,4D2,9D,14D
InChIKeyQCNNHARIRLYUAB-BVHNGXGZSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 168849685) is (11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is [2H]C1=C2C([2H])([2H])CC3C(C(C)C[C@@]4(C)C3CC[C@@H]4O)C2([2H])CC([2H])([2H])C1=O.
What is the InChIKey of (11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QCNNHARIRLYUAB-BVHNGXGZSA-N. The full InChI is InChI=1S/C19H28O2/c1-11-10-19(2)16(7-8-17(19)21)15-5-3-12-9-13(20)4-6-14(12)18(11)15/h9,11,14-18,21H,3-8,10H2,1-2H3/t11?,14?,15?,16?,17-,18?,19-/m0/s1/i3D2,4D2,9D,14D.
What are the key properties of (11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 294.47 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,13S,17S)-2,2,4,6,6,10-hexadeuterio-17-hydroxy-11,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 168849685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).