[(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate

C27H39Cl2NO3 — CID 140928291

IUPAC[(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate
SMILESCC(C)(C)O[C@H]1CC[C@@H]2C1CC[C@@H]1c3ccc(OC(=O)N(CCCl)CCCCl)cc3CC[C@H]12
InChIInChI=1S/C27H39Cl2NO3/c1-27(2,3)33-25-12-11-23-22-7-5-18-17-19(6-8-20(18)21(22)9-10-24(23)25)32-26(31)30(16-14-29)15-4-13-28/h6,8,17,21-25H,4-5,7,9-16H2,1-3H3/t21-,22-,23+,24?,25+/m1/s1
InChIKeyNYCZLDOCMBJFQN-UDLXLPFGSA-N
MW496.52 g/mol
LogP7.00
Rot. Bonds7

About [(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate

[(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate (PubChem CID 140928291) has the molecular formula C27H39Cl2NO3 and a molecular weight of 496.52 g/mol. Its IUPAC name is [(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate.

Molecular Properties

Compound Name[(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate
PubChem CID140928291
Molecular FormulaC27H39Cl2NO3
Molecular Weight496.52 g/mol
Exact Mass495.23
IUPAC Name[(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate
SMILESCC(C)(C)O[C@H]1CC[C@@H]2C1CC[C@@H]1c3ccc(OC(=O)N(CCCl)CCCCl)cc3CC[C@H]12
InChIInChI=1S/C27H39Cl2NO3/c1-27(2,3)33-25-12-11-23-22-7-5-18-17-19(6-8-20(18)21(22)9-10-24(23)25)32-26(31)30(16-14-29)15-4-13-28/h6,8,17,21-25H,4-5,7,9-16H2,1-3H3/t21-,22-,23+,24?,25+/m1/s1
InChIKeyNYCZLDOCMBJFQN-UDLXLPFGSA-N
XLogP7.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate with MolForge

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Related Compounds

[(8R,13R,14S,17R)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
CID 123134553
(13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N,N-bis(2-chloroethyl)carbamate
CID 3268
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate;2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 68720872
(8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 139025180
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 156742669
3-methoxy-16-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 123535129
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123994334
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate
CID 13206297
[(4aS,4bR,10bS,12aS)-12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 10415645
(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
2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid
CID 21271939
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate?
The IUPAC name of [(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate (CID 140928291) is [(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate.
What is the SMILES notation for [(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate?
The canonical SMILES for [(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate is CC(C)(C)O[C@H]1CC[C@@H]2C1CC[C@@H]1c3ccc(OC(=O)N(CCCl)CCCCl)cc3CC[C@H]12.
What is the InChIKey of [(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate?
The InChIKey is NYCZLDOCMBJFQN-UDLXLPFGSA-N. The full InChI is InChI=1S/C27H39Cl2NO3/c1-27(2,3)33-25-12-11-23-22-7-5-18-17-19(6-8-20(18)21(22)9-10-24(23)25)32-26(31)30(16-14-29)15-4-13-28/h6,8,17,21-25H,4-5,7,9-16H2,1-3H3/t21-,22-,23+,24?,25+/m1/s1.
What are the key properties of [(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate?
[(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate has a molecular weight of 496.52 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,14S,17S)-17-[(2-methylpropan-2-yl)oxy]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] N-(2-chloroethyl)-N-(3-chloropropyl)carbamate is sourced from PubChem (CID 140928291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).