(8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride

C24H38ClNO2 — CID 69133987

IUPAC(8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride
SMILESC[C@]12CCC(C=CCCCN)CC1C(=O)C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C24H37NO2.ClH/c1-23-11-9-16(6-4-3-5-13-25)14-20(23)21(26)15-17-18-7-8-22(27)24(18,2)12-10-19(17)23;/h4,6,16-20H,3,5,7-15,25H2,1-2H3;1H/t16?,17-,18-,19+,20?,23+,24-;/m0./s1
InChIKeyRGDQINRDEQQDDB-IKZBDTTISA-N
MW408.03 g/mol
LogP5.11
Rot. Bonds4

About (8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride

(8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride (PubChem CID 69133987) has the molecular formula C24H38ClNO2 and a molecular weight of 408.03 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride
PubChem CID69133987
Molecular FormulaC24H38ClNO2
Molecular Weight408.03 g/mol
Exact Mass407.26
IUPAC Name(8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride
SMILESC[C@]12CCC(C=CCCCN)CC1C(=O)C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C24H37NO2.ClH/c1-23-11-9-16(6-4-3-5-13-25)14-20(23)21(26)15-17-18-7-8-22(27)24(18,2)12-10-19(17)23;/h4,6,16-20H,3,5,7-15,25H2,1-2H3;1H/t16?,17-,18-,19+,20?,23+,24-;/m0./s1
InChIKeyRGDQINRDEQQDDB-IKZBDTTISA-N
XLogP5.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.03
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride with MolForge

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Related Compounds

(3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 141192405
(3R,8R,9S,10R,13S,14S)-3-[(Z)-4-azidobut-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 141192418
(3R,8R,9S,10R,13S,14S)-3-[(Z)-2-(azetidin-3-yl)ethenyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 69014127
(8R,9R,10R,13S,14S)-3-(4-aminobut-2-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 69134019
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(Z)-2-piperidin-4-ylethenyl]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;formic acid
CID 69072832
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 87709538
(8R,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 91236783
3-amino-N-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide;hydrochloride
CID 69133982
(3R,8R,9S,10S,13S,14S)-3-[(Z)-4-aminobut-1-enyl]-10,13-dimethyl-7-methylidene-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 24785115

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride?
The IUPAC name of (8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride (CID 69133987) is (8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride.
What is the SMILES notation for (8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride?
The canonical SMILES for (8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride is C[C@]12CCC(C=CCCCN)CC1C(=O)C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl.
What is the InChIKey of (8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride?
The InChIKey is RGDQINRDEQQDDB-IKZBDTTISA-N. The full InChI is InChI=1S/C24H37NO2.ClH/c1-23-11-9-16(6-4-3-5-13-25)14-20(23)21(26)15-17-18-7-8-22(27)24(18,2)12-10-19(17)23;/h4,6,16-20H,3,5,7-15,25H2,1-2H3;1H/t16?,17-,18-,19+,20?,23+,24-;/m0./s1.
What are the key properties of (8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride?
(8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride has a molecular weight of 408.03 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride is sourced from PubChem (CID 69133987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).