(6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C25H40N2O — CID 59809896

IUPAC(6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC=C1C=C2[C@@H](C)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=NN(C)C)[C@@]2(C)CC1
InChIInChI=1S/C25H40N2O/c1-16-8-11-23(4)20-9-12-24(5)21(19(20)15-17(2)22(23)14-16)10-13-25(24,28)18(3)26-27(6)7/h14,17,19-21,28H,1,8-13,15H2,2-7H3/t17-,19+,20-,21-,23+,24-,25-/m0/s1
InChIKeyYHFWNMZLKAZPKP-WHHPTTACSA-N
MW384.61 g/mol
LogP5.42
Rot. Bonds2

About (6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

(6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 59809896) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is (6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID59809896
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC Name(6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC=C1C=C2[C@@H](C)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=NN(C)C)[C@@]2(C)CC1
InChIInChI=1S/C25H40N2O/c1-16-8-11-23(4)20-9-12-24(5)21(19(20)15-17(2)22(23)14-16)10-13-25(24,28)18(3)26-27(6)7/h14,17,19-21,28H,1,8-13,15H2,2-7H3/t17-,19+,20-,21-,23+,24-,25-/m0/s1
InChIKeyYHFWNMZLKAZPKP-WHHPTTACSA-N
XLogP5.42
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174173958
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
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1-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 58701607
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70519298
(3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 101280426
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165360209
[(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
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[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
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CID 169438719
(4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one
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Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 59809896) is (6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is C=C1C=C2[C@@H](C)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=NN(C)C)[C@@]2(C)CC1.
What is the InChIKey of (6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is YHFWNMZLKAZPKP-WHHPTTACSA-N. The full InChI is InChI=1S/C25H40N2O/c1-16-8-11-23(4)20-9-12-24(5)21(19(20)15-17(2)22(23)14-16)10-13-25(24,28)18(3)26-27(6)7/h14,17,19-21,28H,1,8-13,15H2,2-7H3/t17-,19+,20-,21-,23+,24-,25-/m0/s1.
What are the key properties of (6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
(6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 384.61 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 59809896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).