(3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

C24H35NO3 — CID 99568495

IUPAC(3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C\N3CCOCC3)C[C@@H]12
InChIInChI=1S/C24H35NO3/c1-23-7-5-18(26)14-17(23)3-4-19-20(23)6-8-24(2)21(19)13-16(22(24)27)15-25-9-11-28-12-10-25/h3,15,18-21,26H,4-14H2,1-2H3/b16-15-/t18-,19+,20-,21-,23-,24-/m0/s1
InChIKeyMBKCNWRXKQJVAT-BXEOAJGKSA-N
MW385.55 g/mol
LogP3.71
Rot. Bonds1

About (3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

(3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 99568495) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID99568495
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name(3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C\N3CCOCC3)C[C@@H]12
InChIInChI=1S/C24H35NO3/c1-23-7-5-18(26)14-17(23)3-4-19-20(23)6-8-24(2)21(19)13-16(22(24)27)15-25-9-11-28-12-10-25/h3,15,18-21,26H,4-14H2,1-2H3/b16-15-/t18-,19+,20-,21-,23-,24-/m0/s1
InChIKeyMBKCNWRXKQJVAT-BXEOAJGKSA-N
XLogP3.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3S,8S,9R,10R,13R,14R)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 162812749
(3S,8R,9R,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11897752
[(16E)-10,13-dimethyl-17-oxo-16-(pyrrolidin-1-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5358289
(3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124904724
(8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 177411560
(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124898089
(3R,8S,9R,10R,13S,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124858255
(3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11876023
(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 129448538
(3R,8S,9R,10R,13S,14R,16E)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124712099
(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one;hydrate
CID 139058328
(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-phenylthiophen-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124906888

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 99568495) is (3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C\N3CCOCC3)C[C@@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is MBKCNWRXKQJVAT-BXEOAJGKSA-N. The full InChI is InChI=1S/C24H35NO3/c1-23-7-5-18(26)14-17(23)3-4-19-20(23)6-8-24(2)21(19)13-16(22(24)27)15-25-9-11-28-12-10-25/h3,15,18-21,26H,4-14H2,1-2H3/b16-15-/t18-,19+,20-,21-,23-,24-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 385.55 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 99568495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).