(8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine

C21H32N2O2 — CID 91743381

IUPAC(8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine
SMILESCO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@]4(C)/C(=N/OC)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C21H32N2O2/c1-20-11-9-15(22-24-3)13-14(20)5-6-16-17-7-8-19(23-25-4)21(17,2)12-10-18(16)20/h13,16-18H,5-12H2,1-4H3/b22-15+,23-19+/t16-,17-,18-,20-,21-/m0/s1
InChIKeyZZDSWSPDFBFXIQ-WCYYPPGVSA-N
MW344.50 g/mol
LogP4.95
Rot. Bonds2

About (8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine

(8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine (PubChem CID 91743381) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine
PubChem CID91743381
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine
SMILESCO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@]4(C)/C(=N/OC)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C21H32N2O2/c1-20-11-9-15(22-24-3)13-14(20)5-6-16-17-7-8-19(23-25-4)21(17,2)12-10-18(16)20/h13,16-18H,5-12H2,1-4H3/b22-15+,23-19+/t16-,17-,18-,20-,21-/m0/s1
InChIKeyZZDSWSPDFBFXIQ-WCYYPPGVSA-N
XLogP4.95
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine with MolForge

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Related Compounds

N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 71366929
(3Z,8R,9S,10R,13S,14S,17S)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 20845801
(3E,8R,9S,10R,13S,14S,17S)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 91742366
(E)-[(3Z,8R,9S,10R,13S,14R)-3-hydrazinylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 172962766
3-methoxyimino-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 530047
(Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
CID 20845874
(E)-N-ethoxy-10,13-dimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-imine
CID 142417136
1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone
CID 24895689
[[3-(carbamoylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 4662654
(E,3R,8R,9S,10R,13S,14S)-N,3-dimethoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine
CID 91741629
(10S,13S)-10,13-dimethyl-3-piperidin-4-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898241
(3E,10R,13S)-3-(1-amino-2-methylpropan-2-yl)oxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898359

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine?
The IUPAC name of (8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine (CID 91743381) is (8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine.
What is the SMILES notation for (8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine?
The canonical SMILES for (8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine is CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@]4(C)/C(=N/OC)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine?
The InChIKey is ZZDSWSPDFBFXIQ-WCYYPPGVSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-20-11-9-15(22-24-3)13-14(20)5-6-16-17-7-8-19(23-25-4)21(17,2)12-10-18(16)20/h13,16-18H,5-12H2,1-4H3/b22-15+,23-19+/t16-,17-,18-,20-,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine?
(8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine has a molecular weight of 344.50 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine is sourced from PubChem (CID 91743381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).