[(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride

C31H41Cl2NO6 — CID 88748643

IUPAC[(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride
SMILESC=C1C(=C)[C@@]2(C)C(=CC1=O)C(Cl)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C(OC(=O)CN(CC)CC)C[C@]2(OC(C)=O)C(C)=O.Cl
InChIInChI=1S/C31H40ClNO6.ClH/c1-9-33(10-2)16-27(37)38-26-15-31(19(5)34,39-20(6)35)29(7)12-11-22-21(28(26)29)13-24(32)23-14-25(36)17(3)18(4)30(22,23)8;/h13-14,21-22,26,28H,3-4,9-12,15-16H2,1-2,5-8H3;1H/t21-,22+,26?,28-,29+,30-,31+;/m1./s1
InChIKeyRJQHYCVBUSESQT-PWXKUDHXSA-N
MW594.58 g/mol
LogP5.37
Rot. Bonds7

About [(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride

[(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride (PubChem CID 88748643) has the molecular formula C31H41Cl2NO6 and a molecular weight of 594.58 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride.

Molecular Properties

Compound Name[(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride
PubChem CID88748643
Molecular FormulaC31H41Cl2NO6
Molecular Weight594.58 g/mol
Exact Mass593.23
IUPAC Name[(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride
SMILESC=C1C(=C)[C@@]2(C)C(=CC1=O)C(Cl)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C(OC(=O)CN(CC)CC)C[C@]2(OC(C)=O)C(C)=O.Cl
InChIInChI=1S/C31H40ClNO6.ClH/c1-9-33(10-2)16-27(37)38-26-15-31(19(5)34,39-20(6)35)29(7)12-11-22-21(28(26)29)13-24(32)23-14-25(36)17(3)18(4)30(22,23)8;/h13-14,21-22,26,28H,3-4,9-12,15-16H2,1-2,5-8H3;1H/t21-,22+,26?,28-,29+,30-,31+;/m1./s1
InChIKeyRJQHYCVBUSESQT-PWXKUDHXSA-N
XLogP5.37
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride with MolForge

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Related Compounds

[(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate
CID 88791073
(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 57084919
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57262576
[(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 57275786
[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate
CID 88762793
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10135765
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 2714
[(8S,9R,10R,13S,14R,17S)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124858694
[(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate
CID 124920582
(8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 57150944
[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate
CID 14306876
[(3S,8R,9S,10R,13S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 42629835

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride?
The IUPAC name of [(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride (CID 88748643) is [(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride.
What is the SMILES notation for [(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride?
The canonical SMILES for [(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride is C=C1C(=C)[C@@]2(C)C(=CC1=O)C(Cl)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C(OC(=O)CN(CC)CC)C[C@]2(OC(C)=O)C(C)=O.Cl.
What is the InChIKey of [(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride?
The InChIKey is RJQHYCVBUSESQT-PWXKUDHXSA-N. The full InChI is InChI=1S/C31H40ClNO6.ClH/c1-9-33(10-2)16-27(37)38-26-15-31(19(5)34,39-20(6)35)29(7)12-11-22-21(28(26)29)13-24(32)23-14-25(36)17(3)18(4)30(22,23)8;/h13-14,21-22,26,28H,3-4,9-12,15-16H2,1-2,5-8H3;1H/t21-,22+,26?,28-,29+,30-,31+;/m1./s1.
What are the key properties of [(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride?
[(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride has a molecular weight of 594.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride is sourced from PubChem (CID 88748643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).