(5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C24H40N2O3 — CID 87709567

IUPAC(5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCNCCCON=C1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@H](C)[C@@]2(O)C1
InChIInChI=1S/C24H40N2O3/c1-16-14-18-19-6-7-21(27)22(19,2)10-9-20(18)23(3)11-8-17(15-24(16,23)28)26-29-13-5-12-25-4/h16,18-20,25,28H,5-15H2,1-4H3/t16-,18-,19-,20-,22-,23+,24-/m0/s1
InChIKeyQPADLKFPLWEPNY-PCWRDYCRSA-N
MW404.60 g/mol
LogP3.94
Rot. Bonds5

About (5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 87709567) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is (5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID87709567
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Name(5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCNCCCON=C1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@H](C)[C@@]2(O)C1
InChIInChI=1S/C24H40N2O3/c1-16-14-18-19-6-7-21(27)22(19,2)10-9-20(18)23(3)11-8-17(15-24(16,23)28)26-29-13-5-12-25-4/h16,18-20,25,28H,5-15H2,1-4H3/t16-,18-,19-,20-,22-,23+,24-/m0/s1
InChIKeyQPADLKFPLWEPNY-PCWRDYCRSA-N
XLogP3.94
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(5S,6S,8S,9S,10R,13S,14S)-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol
CID 87709669
(3Z,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-6,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87709506
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[3-(methylamino)propoxyimino]-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide;hydrochloride
CID 87709565
(3E,5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;hydrochloride
CID 46906425
(3Z,5R,6E,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725209
(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70819814
(1R,2S,5Z,11R,12R,16S)-2,16-dimethyl-5-[3-(methylamino)propoxyimino]-10-azatetracyclo[9.7.0.02,7.012,16]octadecane-9,15-dione
CID 24877551
(5S,8R,9R,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173215050
(3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87710172
(3E,8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-3-[3-(methylamino)propoxyimino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 25261112
(5S,8R,9S,10R,13R,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 140562277
N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
CID 46906275

Frequently Asked Questions

What is the IUPAC name of (5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 87709567) is (5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CNCCCON=C1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@H](C)[C@@]2(O)C1.
What is the InChIKey of (5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is QPADLKFPLWEPNY-PCWRDYCRSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-16-14-18-19-6-7-21(27)22(19,2)10-9-20(18)23(3)11-8-17(15-24(16,23)28)26-29-13-5-12-25-4/h16,18-20,25,28H,5-15H2,1-4H3/t16-,18-,19-,20-,22-,23+,24-/m0/s1.
What are the key properties of (5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 404.60 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 87709567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).