[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

C40H50Cl3NO6 — CID 70602054

IUPAC[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
SMILESCC(=O)[C@@]1(OC(=O)CCCOC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C40H50Cl3NO6/c1-25(45)40(16-14-30-28-23-34(43)33-24-35(46)29-22-32(29)39(33,3)31(28)13-15-38(30,40)2)50-37(48)8-5-21-49-36(47)7-4-6-26-9-11-27(12-10-26)44(19-17-41)20-18-42/h9-12,23-24,28-32H,4-8,13-22H2,1-3H3/t28-,29+,30-,31-,32-,38-,39-,40-/m0/s1
InChIKeyLSHIUCRYAAIJRD-NJEGAVGHSA-N
MW747.20 g/mol
LogP8.22
Rot. Bonds15

About [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

[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 (PubChem CID 70602054) has the molecular formula C40H50Cl3NO6 and a molecular weight of 747.20 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70602054
Molecular FormulaC40H50Cl3NO6
Molecular Weight747.20 g/mol
Exact Mass745.27
IUPAC Name[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
SMILESCC(=O)[C@@]1(OC(=O)CCCOC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C40H50Cl3NO6/c1-25(45)40(16-14-30-28-23-34(43)33-24-35(46)29-22-32(29)39(33,3)31(28)13-15-38(30,40)2)50-37(48)8-5-21-49-36(47)7-4-6-26-9-11-27(12-10-26)44(19-17-41)20-18-42/h9-12,23-24,28-32H,4-8,13-22H2,1-3H3/t28-,29+,30-,31-,32-,38-,39-,40-/m0/s1
InChIKeyLSHIUCRYAAIJRD-NJEGAVGHSA-N
XLogP8.22
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.20
LogP ≤ 58.22
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 [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 with MolForge

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Related Compounds

[(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] acetate
CID 135292734
[(1R,2S,3S,5S,11S,12R,15S,16R)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 124917420
[(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
[(1S,2R,3S,5R,11R,12S,15R,16S)-15-acetyl-15-acetyloxy-9-chloro-16-methyl-6-oxo-2-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]methyl acetate
CID 56614897
(2S,3R,5R,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 126963365
(1S,2R,3S,5S,11S,12R,15R,16R)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 154723823
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate
CID 70424186
(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-deuteriooxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 138402776
[2-[(1S,2S,3S,5R,11R,12S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]-2-oxoethyl] acetate
CID 56633654
[(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] acetate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 68521617
[(2S,3S,5R,15R,16S)-15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate;methane
CID 161206075
[(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate
CID 88791073

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)[C@@]1(OC(=O)CCCOC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [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?
The InChIKey is LSHIUCRYAAIJRD-NJEGAVGHSA-N. The full InChI is InChI=1S/C40H50Cl3NO6/c1-25(45)40(16-14-30-28-23-34(43)33-24-35(46)29-22-32(29)39(33,3)31(28)13-15-38(30,40)2)50-37(48)8-5-21-49-36(47)7-4-6-26-9-11-27(12-10-26)44(19-17-41)20-18-42/h9-12,23-24,28-32H,4-8,13-22H2,1-3H3/t28-,29+,30-,31-,32-,38-,39-,40-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 747.20 g/mol, XLogP of 8.22, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70602054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).