[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate

C37H48Cl3NO6 — CID 70601436

IUPAC[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate
SMILESCC(=O)[C@@]1(OC(=O)CCCOC(=O)Cc2ccc(N(CCCl)CCCl)cc2)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C37H48Cl3NO6/c1-24(42)37(15-12-30-28-23-32(40)31-22-27(43)10-13-35(31,2)29(28)11-14-36(30,37)3)47-33(44)5-4-20-46-34(45)21-25-6-8-26(9-7-25)41(18-16-38)19-17-39/h6-9,22,28-30,32H,4-5,10-21,23H2,1-3H3/t28-,29+,30+,32?,35-,36+,37+/m1/s1
InChIKeyAJBNSNFHWNKLBZ-RRPHYUNTSA-N
MW709.15 g/mol
LogP7.46
Rot. Bonds13

About [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate

[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate (PubChem CID 70601436) has the molecular formula C37H48Cl3NO6 and a molecular weight of 709.15 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate
PubChem CID70601436
Molecular FormulaC37H48Cl3NO6
Molecular Weight709.15 g/mol
Exact Mass707.25
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate
SMILESCC(=O)[C@@]1(OC(=O)CCCOC(=O)Cc2ccc(N(CCCl)CCCl)cc2)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C37H48Cl3NO6/c1-24(42)37(15-12-30-28-23-32(40)31-22-27(43)10-13-35(31,2)29(28)11-14-36(30,37)3)47-33(44)5-4-20-46-34(45)21-25-6-8-26(9-7-25)41(18-16-38)19-17-39/h6-9,22,28-30,32H,4-5,10-21,23H2,1-3H3/t28-,29+,30+,32?,35-,36+,37+/m1/s1
InChIKeyAJBNSNFHWNKLBZ-RRPHYUNTSA-N
XLogP7.46
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.15
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate with MolForge

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Related Compounds

[4-[[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]oxy]-4-oxobutyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 70602054
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099
[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
[(8R,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 24867262
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 91607551
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-aminoacetate
CID 70601421
(17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate
CID 177352607
17-acetyl-6-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 53461852
[(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 91742260
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87996239

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate (CID 70601436) is [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate is CC(=O)[C@@]1(OC(=O)CCCOC(=O)Cc2ccc(N(CCCl)CCCl)cc2)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate?
The InChIKey is AJBNSNFHWNKLBZ-RRPHYUNTSA-N. The full InChI is InChI=1S/C37H48Cl3NO6/c1-24(42)37(15-12-30-28-23-32(40)31-22-27(43)10-13-35(31,2)29(28)11-14-36(30,37)3)47-33(44)5-4-20-46-34(45)21-25-6-8-26(9-7-25)41(18-16-38)19-17-39/h6-9,22,28-30,32H,4-5,10-21,23H2,1-3H3/t28-,29+,30+,32?,35-,36+,37+/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate?
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate has a molecular weight of 709.15 g/mol, XLogP of 7.46, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate is sourced from PubChem (CID 70601436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).