(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride

C27H42Cl3NO3 — CID 174813955

IUPAC(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.CN(CCCl)CCCl.Cl
InChIInChI=1S/C22H30O3.C5H11Cl2N.ClH/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23;1-8(4-2-6)5-3-7;/h11-12,16-18,25H,5-10H2,1-4H3;2-5H2,1H3;1H/t16-,17+,18+,20-,21+,22+;;/m1../s1
InChIKeyCBBFHDQBAQMZCC-RPXFXSFGSA-N
MW535.00 g/mol
LogP5.82
Rot. Bonds5

About (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride (PubChem CID 174813955) has the molecular formula C27H42Cl3NO3 and a molecular weight of 535.00 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride
PubChem CID174813955
Molecular FormulaC27H42Cl3NO3
Molecular Weight535.00 g/mol
Exact Mass533.22
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.CN(CCCl)CCCl.Cl
InChIInChI=1S/C22H30O3.C5H11Cl2N.ClH/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23;1-8(4-2-6)5-3-7;/h11-12,16-18,25H,5-10H2,1-4H3;2-5H2,1H3;1H/t16-,17+,18+,20-,21+,22+;;/m1../s1
InChIKeyCBBFHDQBAQMZCC-RPXFXSFGSA-N
XLogP5.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90965160
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11872394
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101434477
17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 53463530
methyl 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70480866
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 101434478
(13S)-17-acetyl-6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 66668707
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 70018719
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate;hydrochloride
CID 140557798
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;benzene-1,4-diol
CID 70432189
methyl (10R,13S,17S)-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59048312
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 26604441

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride (CID 174813955) is (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.CN(CCCl)CCCl.Cl.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride?
The InChIKey is CBBFHDQBAQMZCC-RPXFXSFGSA-N. The full InChI is InChI=1S/C22H30O3.C5H11Cl2N.ClH/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23;1-8(4-2-6)5-3-7;/h11-12,16-18,25H,5-10H2,1-4H3;2-5H2,1H3;1H/t16-,17+,18+,20-,21+,22+;;/m1../s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride?
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride has a molecular weight of 535.00 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride is sourced from PubChem (CID 174813955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).