(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

C24H42N2O2 — CID 87709669

IUPAC(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
SMILESCNCCCON=C1CC[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3C[C@H](C)[C@@]2(O)C1
InChIInChI=1S/C24H42N2O2/c1-17-15-19-20-7-5-10-22(20,2)11-9-21(19)23(3)12-8-18(16-24(17,23)27)26-28-14-6-13-25-4/h17,19-21,25,27H,5-16H2,1-4H3/t17-,19-,20-,21-,22-,23+,24-/m0/s1
InChIKeyIEJNSQKLWDUIQN-PQURANIKSA-N
MW390.61 g/mol
LogP4.76
Rot. Bonds5

About (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

(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 (PubChem CID 87709669) has the molecular formula C24H42N2O2 and a molecular weight of 390.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87709669
Molecular FormulaC24H42N2O2
Molecular Weight390.61 g/mol
Exact Mass390.32
IUPAC Name(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
SMILESCNCCCON=C1CC[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3C[C@H](C)[C@@]2(O)C1
InChIInChI=1S/C24H42N2O2/c1-17-15-19-20-7-5-10-22(20,2)11-9-21(19)23(3)12-8-18(16-24(17,23)27)26-28-14-6-13-25-4/h17,19-21,25,27H,5-16H2,1-4H3/t17-,19-,20-,21-,22-,23+,24-/m0/s1
InChIKeyIEJNSQKLWDUIQN-PQURANIKSA-N
XLogP4.76
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,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 with MolForge

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Related Compounds

(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
(5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol
CID 123877999
(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
(3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol
CID 141192354
(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
(3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 124921310
(8S,9S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 132586853
(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-6,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571516
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCCCON=C1CC[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3C[C@H](C)[C@@]2(O)C1.
What is the InChIKey of (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?
The InChIKey is IEJNSQKLWDUIQN-PQURANIKSA-N. The full InChI is InChI=1S/C24H42N2O2/c1-17-15-19-20-7-5-10-22(20,2)11-9-21(19)23(3)12-8-18(16-24(17,23)27)26-28-14-6-13-25-4/h17,19-21,25,27H,5-16H2,1-4H3/t17-,19-,20-,21-,22-,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.61 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87709669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).