(1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

C25H41NO2 — CID 70518919

IUPAC(1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC(C)CCN[C@H]1C=CC[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C25H41NO2/c1-16(2)13-15-26-22-7-5-6-17-8-9-18-19-10-11-21(23(27)28)24(19,3)14-12-20(18)25(17,22)4/h5,7,16-22,26H,6,8-15H2,1-4H3,(H,27,28)/t17-,18+,19+,20+,21-,22+,24+,25+/m1/s1
InChIKeyYQOGOKFPXDNXBO-ORQKKAAJSA-N
MW387.61 g/mol
LogP5.51
Rot. Bonds5

About (1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

(1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 70518919) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is (1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID70518919
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Name(1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC(C)CCN[C@H]1C=CC[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C25H41NO2/c1-16(2)13-15-26-22-7-5-6-17-8-9-18-19-10-11-21(23(27)28)24(19,3)14-12-20(18)25(17,22)4/h5,7,16-22,26H,6,8-15H2,1-4H3,(H,27,28)/t17-,18+,19+,20+,21-,22+,24+,25+/m1/s1
InChIKeyYQOGOKFPXDNXBO-ORQKKAAJSA-N
XLogP5.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67784747
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70568002
(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1-carboxylic acid
CID 141013147
(8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140471
(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90243177
3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 78046402
(5R,8S,9S,10S,11R,13S,14S,17S)-1,1-diethoxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70520538
3-(ethoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 145443051
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70600906
(8S,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1-carboxylic acid
CID 70635078
(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-acetyloxy-2-ethoxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70520172

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (CID 70518919) is (1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is CC(C)CCN[C@H]1C=CC[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)O)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of (1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is YQOGOKFPXDNXBO-ORQKKAAJSA-N. The full InChI is InChI=1S/C25H41NO2/c1-16(2)13-15-26-22-7-5-6-17-8-9-18-19-10-11-21(23(27)28)24(19,3)14-12-20(18)25(17,22)4/h5,7,16-22,26H,6,8-15H2,1-4H3,(H,27,28)/t17-,18+,19+,20+,21-,22+,24+,25+/m1/s1.
What are the key properties of (1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
(1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 387.61 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-1-(3-methylbutylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 70518919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).