(4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine

C30H50N2 — CID 11293552

IUPAC(4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine
SMILESCC(C)C1CCN(C)C1C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](N)C=CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50N2/c1-19(2)21-14-17-32(6)28(21)18-20(3)23-11-12-24-22-9-10-26-27(31)8-7-15-29(26,4)25(22)13-16-30(23,24)5/h7-9,19-21,23-28H,10-18,31H2,1-6H3/t20-,21?,23-,24+,25+,26+,27-,28?,29-,30-/m1/s1
InChIKeyOWWFXCRBYSQOCJ-JWIPIMPKSA-N
MW438.74 g/mol
LogP6.67
Rot. Bonds4

About (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine

(4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine (PubChem CID 11293552) has the molecular formula C30H50N2 and a molecular weight of 438.74 g/mol. Its IUPAC name is (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine.

Molecular Properties

Compound Name(4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine
PubChem CID11293552
Molecular FormulaC30H50N2
Molecular Weight438.74 g/mol
Exact Mass438.40
IUPAC Name(4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine
SMILESCC(C)C1CCN(C)C1C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](N)C=CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50N2/c1-19(2)21-14-17-32(6)28(21)18-20(3)23-11-12-24-22-9-10-26-27(31)8-7-15-29(26,4)25(22)13-16-30(23,24)5/h7-9,19-21,23-28H,10-18,31H2,1-6H3/t20-,21?,23-,24+,25+,26+,27-,28?,29-,30-/m1/s1
InChIKeyOWWFXCRBYSQOCJ-JWIPIMPKSA-N
XLogP6.67
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine with MolForge

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Related Compounds

Conessine
CID 441082
Isoconessimine
CID 11772257
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 10668589
3beta-(Dimethylamino)con-5-ene
CID 2860
Plakinamine N
CID 101889800
Conessimine
CID 12303831
Kurchine
CID 551434
Stercuronium Iodide
CID 71924
(1R,2R,5S,6R,9R,12R,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 6604270
(5S,6S,9R,13R,16S)-N,N,6,7,13-Pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 6708699
(9R,13S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 16758122
N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine
CID 56594128

Frequently Asked Questions

What is the IUPAC name of (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine?
The IUPAC name of (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine (CID 11293552) is (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine.
What is the SMILES notation for (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine?
The canonical SMILES for (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine is CC(C)C1CCN(C)C1C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](N)C=CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine?
The InChIKey is OWWFXCRBYSQOCJ-JWIPIMPKSA-N. The full InChI is InChI=1S/C30H50N2/c1-19(2)21-14-17-32(6)28(21)18-20(3)23-11-12-24-22-9-10-26-27(31)8-7-15-29(26,4)25(22)13-16-30(23,24)5/h7-9,19-21,23-28H,10-18,31H2,1-6H3/t20-,21?,23-,24+,25+,26+,27-,28?,29-,30-/m1/s1.
What are the key properties of (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine?
(4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine has a molecular weight of 438.74 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine is sourced from PubChem (CID 11293552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).