[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C37H61NO6 — CID 129048798

IUPAC[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(=O)OCC(NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C37H61NO6/c1-23(2)11-10-12-24(3)29-15-16-30-28-14-13-26-21-27(17-19-36(26,8)31(28)18-20-37(29,30)9)43-33(40)32(22-42-25(4)39)38-34(41)44-35(5,6)7/h13,23-24,27-32H,10-12,14-22H2,1-9H3,(H,38,41)/t24-,27+,28?,29-,30?,31?,32?,36+,37-/m1/s1
InChIKeyASAWAFHPDBHYPR-MLNHEXFCSA-N
MW615.90 g/mol
LogP8.40
Rot. Bonds10

About [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 129048798) has the molecular formula C37H61NO6 and a molecular weight of 615.90 g/mol. Its IUPAC name is [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID129048798
Molecular FormulaC37H61NO6
Molecular Weight615.90 g/mol
Exact Mass615.45
IUPAC Name[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(=O)OCC(NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C37H61NO6/c1-23(2)11-10-12-24(3)29-15-16-30-28-14-13-26-21-27(17-19-36(26,8)31(28)18-20-37(29,30)9)43-33(40)32(22-42-25(4)39)38-34(41)44-35(5,6)7/h13,23-24,27-32H,10-12,14-22H2,1-9H3,(H,38,41)/t24-,27+,28?,29-,30?,31?,32?,36+,37-/m1/s1
InChIKeyASAWAFHPDBHYPR-MLNHEXFCSA-N
XLogP8.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.90
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379002
8-O-benzyl 1-O-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 146877385
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169582
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427285
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
CID 100920408
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155089156
[6-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate
CID 634645
[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate
CID 166170877
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate
CID 15493869
[(3S,8S,10R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate
CID 163918326
[(3R,10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate
CID 137452520

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 129048798) is [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(=O)OCC(NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.
What is the InChIKey of [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ASAWAFHPDBHYPR-MLNHEXFCSA-N. The full InChI is InChI=1S/C37H61NO6/c1-23(2)11-10-12-24(3)29-15-16-30-28-14-13-26-21-27(17-19-36(26,8)31(28)18-20-37(29,30)9)43-33(40)32(22-42-25(4)39)38-34(41)44-35(5,6)7/h13,23-24,27-32H,10-12,14-22H2,1-9H3,(H,38,41)/t24-,27+,28?,29-,30?,31?,32?,36+,37-/m1/s1.
What are the key properties of [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 615.90 g/mol, XLogP of 8.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 129048798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).