[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate

C29H46Cl4N2O4 — CID 99575728

IUPAC[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
SMILESC[C@]12CC[C@H](OC(=O)N(CCCl)CCCl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)N(CCCl)CCCl)CC[C@@H]12
InChIInChI=1S/C29H46Cl4N2O4/c1-28-9-7-21(38-26(36)34(15-11-30)16-12-31)19-20(28)3-4-22-23-5-6-25(29(23,2)10-8-24(22)28)39-27(37)35(17-13-32)18-14-33/h20-25H,3-19H2,1-2H3/t20-,21-,22-,23-,24-,25-,28-,29-/m0/s1
InChIKeyRWHNPJRLKOXYHE-OUGWIXDFSA-N
MW628.51 g/mol
LogP7.60
Rot. Bonds10

About [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate

[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate (PubChem CID 99575728) has the molecular formula C29H46Cl4N2O4 and a molecular weight of 628.51 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
PubChem CID99575728
Molecular FormulaC29H46Cl4N2O4
Molecular Weight628.51 g/mol
Exact Mass626.22
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
SMILESC[C@]12CC[C@H](OC(=O)N(CCCl)CCCl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)N(CCCl)CCCl)CC[C@@H]12
InChIInChI=1S/C29H46Cl4N2O4/c1-28-9-7-21(38-26(36)34(15-11-30)16-12-31)19-20(28)3-4-22-23-5-6-25(29(23,2)10-8-24(22)28)39-27(37)35(17-13-32)18-14-33/h20-25H,3-19H2,1-2H3/t20-,21-,22-,23-,24-,25-,28-,29-/m0/s1
InChIKeyRWHNPJRLKOXYHE-OUGWIXDFSA-N
XLogP7.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.51
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate with MolForge

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Related Compounds

[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
CID 99573514
tetrasodium;[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-phosphonatoacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-phosphonatoacetate
CID 135072990
2-[(3R,5S,8R,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 124916776
[(3R,5R,10S,13S,17S)-17-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91749005
[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate
CID 10721907
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
4-[[(5R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 174093594
[(3S,5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11903250
[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 118437353
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-[cyanomethyl(methyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate
CID 99568950
[(3S,10S,13R,17S)-17-acetyloxy-13-(cyanomethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 118258269
[(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99571272

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate (CID 99575728) is [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate is C[C@]12CC[C@H](OC(=O)N(CCCl)CCCl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)N(CCCl)CCCl)CC[C@@H]12.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate?
The InChIKey is RWHNPJRLKOXYHE-OUGWIXDFSA-N. The full InChI is InChI=1S/C29H46Cl4N2O4/c1-28-9-7-21(38-26(36)34(15-11-30)16-12-31)19-20(28)3-4-22-23-5-6-25(29(23,2)10-8-24(22)28)39-27(37)35(17-13-32)18-14-33/h20-25H,3-19H2,1-2H3/t20-,21-,22-,23-,24-,25-,28-,29-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate?
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate has a molecular weight of 628.51 g/mol, XLogP of 7.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate is sourced from PubChem (CID 99575728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).