(8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C23H31Cl2NO2 — CID 57375695

IUPAC(8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc2c(c1N(CCCl)CCCl)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H31Cl2NO2/c1-23-10-9-16-15-5-7-20(28-2)22(26(13-11-24)14-12-25)18(15)4-3-17(16)19(23)6-8-21(23)27/h5,7,16-17,19H,3-4,6,8-14H2,1-2H3/t16-,17-,19+,23+/m1/s1
InChIKeyIHBCVPDJINWIAD-PSHPWPFNSA-N
MW424.41 g/mol
LogP5.40
Rot. Bonds6

About (8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 57375695) has the molecular formula C23H31Cl2NO2 and a molecular weight of 424.41 g/mol. Its IUPAC name is (8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID57375695
Molecular FormulaC23H31Cl2NO2
Molecular Weight424.41 g/mol
Exact Mass423.17
IUPAC Name(8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc2c(c1N(CCCl)CCCl)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H31Cl2NO2/c1-23-10-9-16-15-5-7-20(28-2)22(26(13-11-24)14-12-25)18(15)4-3-17(16)19(23)6-8-21(23)27/h5,7,16-17,19H,3-4,6,8-14H2,1-2H3/t16-,17-,19+,23+/m1/s1
InChIKeyIHBCVPDJINWIAD-PSHPWPFNSA-N
XLogP5.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
(8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 177452506
13-methyl-3,4-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 634767
(8R,9S,13S,14S)-3-(4-chlorobutoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166607307
[(8R,9S,13S,14S)-13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169433067
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4-trimethylsilyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23265589
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 71032181
[(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 6954976
(8R,9S,13S,14S)-3-(methoxymethylsulfanyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54414802
(8S,9S,13S,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968894

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 57375695) is (8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COc1ccc2c(c1N(CCCl)CCCl)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is IHBCVPDJINWIAD-PSHPWPFNSA-N. The full InChI is InChI=1S/C23H31Cl2NO2/c1-23-10-9-16-15-5-7-20(28-2)22(26(13-11-24)14-12-25)18(15)4-3-17(16)19(23)6-8-21(23)27/h5,7,16-17,19H,3-4,6,8-14H2,1-2H3/t16-,17-,19+,23+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 424.41 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 57375695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).