[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate

C33H41Cl2NO6 — CID 70582429

IUPAC[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)cc1N(CCCl)CCCl
InChIInChI=1S/C33H41Cl2NO6/c1-20-4-5-21(16-26(20)36(14-12-34)15-13-35)30(40)42-19-28(39)33(41)11-9-25-24-7-6-22-17-23(37)8-10-31(22,2)29(24)27(38)18-32(25,33)3/h4-5,8,10,16-17,24-25,27,29,38,41H,6-7,9,11-15,18-19H2,1-3H3/t24-,25-,27+,29+,31-,32-,33-/m0/s1
InChIKeyGLTUPFLJTKOSCO-SUDMSGKHSA-N
MW618.60 g/mol
LogP5.01
Rot. Bonds9

About [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate

[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate (PubChem CID 70582429) has the molecular formula C33H41Cl2NO6 and a molecular weight of 618.60 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
PubChem CID70582429
Molecular FormulaC33H41Cl2NO6
Molecular Weight618.60 g/mol
Exact Mass617.23
IUPAC Name[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)cc1N(CCCl)CCCl
InChIInChI=1S/C33H41Cl2NO6/c1-20-4-5-21(16-26(20)36(14-12-34)15-13-35)30(40)42-19-28(39)33(41)11-9-25-24-7-6-22-17-23(37)8-10-31(22,2)29(24)27(38)18-32(25,33)3/h4-5,8,10,16-17,24-25,27,29,38,41H,6-7,9,11-15,18-19H2,1-3H3/t24-,25-,27+,29+,31-,32-,33-/m0/s1
InChIKeyGLTUPFLJTKOSCO-SUDMSGKHSA-N
XLogP5.01
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate with MolForge

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Related Compounds

[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 146158504
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900
4-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 42616217
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
[2-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 50990818
[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate
CID 3639814
11,17-dihydroxy-10,13-dimethyl-17-[2-(1-sulfanylethoxy)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123889389
3-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropane-1-sulfonic acid
CID 57001210
potassium;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydride
CID 175553259
[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 67938749

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate?
The IUPAC name of [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate (CID 70582429) is [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate.
What is the SMILES notation for [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate?
The canonical SMILES for [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)cc1N(CCCl)CCCl.
What is the InChIKey of [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate?
The InChIKey is GLTUPFLJTKOSCO-SUDMSGKHSA-N. The full InChI is InChI=1S/C33H41Cl2NO6/c1-20-4-5-21(16-26(20)36(14-12-34)15-13-35)30(40)42-19-28(39)33(41)11-9-25-24-7-6-22-17-23(37)8-10-31(22,2)29(24)27(38)18-32(25,33)3/h4-5,8,10,16-17,24-25,27,29,38,41H,6-7,9,11-15,18-19H2,1-3H3/t24-,25-,27+,29+,31-,32-,33-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate?
[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate has a molecular weight of 618.60 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate is sourced from PubChem (CID 70582429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).