[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate

C26H40ClNO3 — CID 88871628

IUPAC[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate
SMILESCC(=O)[C@H]1CCC2C3CCC4=C[C@@H](OC(=O)[C@@H](NCl)C(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H40ClNO3/c1-15(2)23(28-27)24(30)31-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)29)26(21,5)13-11-22(19)25/h14-15,18-23,28H,6-13H2,1-5H3/t18-,19?,20+,21?,22?,23-,25-,26+/m0/s1
InChIKeyLNBRQKMGGMAKQG-AEZVJGEGSA-N
MW450.06 g/mol
LogP5.83
Rot. Bonds5

About [(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate

[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate (PubChem CID 88871628) has the molecular formula C26H40ClNO3 and a molecular weight of 450.06 g/mol. Its IUPAC name is [(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate
PubChem CID88871628
Molecular FormulaC26H40ClNO3
Molecular Weight450.06 g/mol
Exact Mass449.27
IUPAC Name[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate
SMILESCC(=O)[C@H]1CCC2C3CCC4=C[C@@H](OC(=O)[C@@H](NCl)C(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H40ClNO3/c1-15(2)23(28-27)24(30)31-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)29)26(21,5)13-11-22(19)25/h14-15,18-23,28H,6-13H2,1-5H3/t18-,19?,20+,21?,22?,23-,25-,26+/m0/s1
InChIKeyLNBRQKMGGMAKQG-AEZVJGEGSA-N
XLogP5.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.06
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate with MolForge

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Related Compounds

[(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
CID 58483127
1-(3-amino-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 129162391
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 90702894
[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102018215
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99600734
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 123305998

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate?
The IUPAC name of [(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate (CID 88871628) is [(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate.
What is the SMILES notation for [(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate?
The canonical SMILES for [(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate is CC(=O)[C@H]1CCC2C3CCC4=C[C@@H](OC(=O)[C@@H](NCl)C(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate?
The InChIKey is LNBRQKMGGMAKQG-AEZVJGEGSA-N. The full InChI is InChI=1S/C26H40ClNO3/c1-15(2)23(28-27)24(30)31-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)29)26(21,5)13-11-22(19)25/h14-15,18-23,28H,6-13H2,1-5H3/t18-,19?,20+,21?,22?,23-,25-,26+/m0/s1.
What are the key properties of [(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate?
[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate has a molecular weight of 450.06 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate is sourced from PubChem (CID 88871628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).