[(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate

C33H45Cl2N3O4 — CID 44576363

IUPAC[(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
SMILESCC(=O)N[C@H]1CC[C@H]2[C@@H]3NC(=O)C=C4C[C@@H](OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H45Cl2N3O4/c1-21(39)36-28-9-8-26-31-27(11-13-33(26,28)3)32(2)12-10-25(19-23(32)20-29(40)37-31)42-30(41)18-22-4-6-24(7-5-22)38(16-14-34)17-15-35/h4-7,20,25-28,31H,8-19H2,1-3H3,(H,36,39)(H,37,40)/t25-,26-,27-,28-,31-,32-,33-/m0/s1
InChIKeyYOZRWVBLMLOWJE-JIZWCSCZSA-N
MW618.65 g/mol
LogP5.37
Rot. Bonds9

About [(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate

[(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate (PubChem CID 44576363) has the molecular formula C33H45Cl2N3O4 and a molecular weight of 618.65 g/mol. Its IUPAC name is [(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate.

Molecular Properties

Compound Name[(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
PubChem CID44576363
Molecular FormulaC33H45Cl2N3O4
Molecular Weight618.65 g/mol
Exact Mass617.28
IUPAC Name[(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
SMILESCC(=O)N[C@H]1CC[C@H]2[C@@H]3NC(=O)C=C4C[C@@H](OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H45Cl2N3O4/c1-21(39)36-28-9-8-26-31-27(11-13-33(26,28)3)32(2)12-10-25(19-23(32)20-29(40)37-31)42-30(41)18-22-4-6-24(7-5-22)38(16-14-34)17-15-35/h4-7,20,25-28,31H,8-19H2,1-3H3,(H,36,39)(H,37,40)/t25-,26-,27-,28-,31-,32-,33-/m0/s1
InChIKeyYOZRWVBLMLOWJE-JIZWCSCZSA-N
XLogP5.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate with MolForge

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Related Compounds

[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetamido-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-[4-[bis(2-chloroethyl)amino]phenyl]acetate
CID 21121312
(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
CID 635610
[(3R,8R,9S,10R,13S,14R,17R)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124919859
[(6aR,8S,10aS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 164735125
N-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide
CID 57122067
[(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
(1R,2R,12S,17S)-5-methoxy-2,17-dimethyl-10,16-diazatetracyclo[9.8.0.02,7.012,17]nonadec-7-ene-9,15-dione
CID 145221601
[(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate
CID 57305270
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929
[(3S,8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162955555
[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-7-oxo-17-phenylmethoxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124916815
[(3S,8R,9S,10R,13S,14R,17S)-10,13-dimethyl-7-oxo-17-phenylmethoxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813956

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate?
The IUPAC name of [(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate (CID 44576363) is [(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate.
What is the SMILES notation for [(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate?
The canonical SMILES for [(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate is CC(=O)N[C@H]1CC[C@H]2[C@@H]3NC(=O)C=C4C[C@@H](OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate?
The InChIKey is YOZRWVBLMLOWJE-JIZWCSCZSA-N. The full InChI is InChI=1S/C33H45Cl2N3O4/c1-21(39)36-28-9-8-26-31-27(11-13-33(26,28)3)32(2)12-10-25(19-23(32)20-29(40)37-31)42-30(41)18-22-4-6-24(7-5-22)38(16-14-34)17-15-35/h4-7,20,25-28,31H,8-19H2,1-3H3,(H,36,39)(H,37,40)/t25-,26-,27-,28-,31-,32-,33-/m0/s1.
What are the key properties of [(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate?
[(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate has a molecular weight of 618.65 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate is sourced from PubChem (CID 44576363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).