[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C28H43Cl2NO3 — CID 99573503

IUPAC[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)C(=O)N(CCCl)CCCl)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C28H43Cl2NO3/c1-18(26(33)31(15-13-29)16-14-30)23-7-8-24-22-6-5-20-17-21(34-19(2)32)9-11-27(20,3)25(22)10-12-28(23,24)4/h5,18,21-25H,6-17H2,1-4H3/t18-,21-,22-,23+,24-,25-,27-,28+/m0/s1
InChIKeyGUCZUMLMUMDVHF-SCIWQTMTSA-N
MW512.56 g/mol
LogP6.44
Rot. Bonds7

About [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 99573503) has the molecular formula C28H43Cl2NO3 and a molecular weight of 512.56 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID99573503
Molecular FormulaC28H43Cl2NO3
Molecular Weight512.56 g/mol
Exact Mass511.26
IUPAC Name[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)C(=O)N(CCCl)CCCl)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C28H43Cl2NO3/c1-18(26(33)31(15-13-29)16-14-30)23-7-8-24-22-6-5-20-17-21(34-19(2)32)9-11-27(20,3)25(22)10-12-28(23,24)4/h5,18,21-25H,6-17H2,1-4H3/t18-,21-,22-,23+,24-,25-,27-,28+/m0/s1
InChIKeyGUCZUMLMUMDVHF-SCIWQTMTSA-N
XLogP6.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 4255032
[17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 4043315
[(1S)-1-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11943939
[(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11943938
[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572172
[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14332501
sodium;boranuide;[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 173298599
[(3S,10R,13R,17R)-17-[(Z,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11641056
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12945161
[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363284
[(3S,8R,9R,10R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125036681
[17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5358085

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 99573503) is [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)C(=O)N(CCCl)CCCl)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is GUCZUMLMUMDVHF-SCIWQTMTSA-N. The full InChI is InChI=1S/C28H43Cl2NO3/c1-18(26(33)31(15-13-29)16-14-30)23-7-8-24-22-6-5-20-17-21(34-19(2)32)9-11-27(20,3)25(22)10-12-28(23,24)4/h5,18,21-25H,6-17H2,1-4H3/t18-,21-,22-,23+,24-,25-,27-,28+/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 512.56 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 99573503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).