2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid

C33H54N2O5 — CID 22846193

IUPAC2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)NCCC(=O)NCC(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H54N2O5/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(13-16-32(23,4)28(25)14-17-33(26,27)5)40-31(39)34-18-15-29(36)35-20-30(37)38/h9,21-22,24-28H,6-8,10-20H2,1-5H3,(H,34,39)(H,35,36)(H,37,38)/t22-,24?,25?,26-,27?,28?,32+,33-/m1/s1
InChIKeyJJCWWYIBXUHONU-FDPWFEDJSA-N
MW558.80 g/mol
LogP6.71
Rot. Bonds11

About 2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid

2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid (PubChem CID 22846193) has the molecular formula C33H54N2O5 and a molecular weight of 558.80 g/mol. Its IUPAC name is 2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid
PubChem CID22846193
Molecular FormulaC33H54N2O5
Molecular Weight558.80 g/mol
Exact Mass558.40
IUPAC Name2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)NCCC(=O)NCC(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H54N2O5/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(13-16-32(23,4)28(25)14-17-33(26,27)5)40-31(39)34-18-15-29(36)35-20-30(37)38/h9,21-22,24-28H,6-8,10-20H2,1-5H3,(H,34,39)(H,35,36)(H,37,38)/t22-,24?,25?,26-,27?,28?,32+,33-/m1/s1
InChIKeyJJCWWYIBXUHONU-FDPWFEDJSA-N
XLogP6.71
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid with MolForge

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Related Compounds

2-[[2-[[(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]oxycarbonylamino]acetyl]amino]acetic acid
CID 131717552
2-[[4-[[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]oxy]-4-oxobutanoyl]amino]acetic acid
CID 77465191
[(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] N-[2-(4-oxobutanoylamino)ethyl]carbamate
CID 121356938
[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
[(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-hydroxyethyl)carbamate
CID 130346580
[(10R,13R)-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-(3-hydroxypropyl)carbamate
CID 143714503
3-[2-[2-[[(3S,8S,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]oxycarbonylamino]ethoxy]ethoxy]propanoic acid
CID 170630678
methyl 6-[[(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]oxycarbonylamino]hexanoate
CID 135302685
[(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] N-ethylcarbamate
CID 155049096
2-[[(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]oxycarbonylamino]ethyl-trimethylazanium;hydroiodide
CID 160838804

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid (CID 22846193) is 2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)NCCC(=O)NCC(=O)O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid?
The InChIKey is JJCWWYIBXUHONU-FDPWFEDJSA-N. The full InChI is InChI=1S/C33H54N2O5/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(13-16-32(23,4)28(25)14-17-33(26,27)5)40-31(39)34-18-15-29(36)35-20-30(37)38/h9,21-22,24-28H,6-8,10-20H2,1-5H3,(H,34,39)(H,35,36)(H,37,38)/t22-,24?,25?,26-,27?,28?,32+,33-/m1/s1.
What are the key properties of 2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid?
2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid has a molecular weight of 558.80 g/mol, XLogP of 6.71, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(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]oxycarbonylamino]propanoylamino]acetic acid is sourced from PubChem (CID 22846193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).