2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid

C32H55NO4 — CID 121360495

IUPAC2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCCCN(O)CC(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H55NO4/c1-22(2)8-6-9-23(3)27-12-13-28-26-11-10-24-20-25(37-19-7-18-33(36)21-30(34)35)14-16-31(24,4)29(26)15-17-32(27,28)5/h10,22-23,25-29,36H,6-9,11-21H2,1-5H3,(H,34,35)/t23-,25+,26?,27-,28?,29?,31+,32-/m1/s1
InChIKeyGRGHBVBGZBLMHP-PNJUYXLKSA-N
MW517.80 g/mol
LogP7.58
Rot. Bonds12

About 2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid

2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid (PubChem CID 121360495) has the molecular formula C32H55NO4 and a molecular weight of 517.80 g/mol. Its IUPAC name is 2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid.

Molecular Properties

Compound Name2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid
PubChem CID121360495
Molecular FormulaC32H55NO4
Molecular Weight517.80 g/mol
Exact Mass517.41
IUPAC Name2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCCCN(O)CC(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H55NO4/c1-22(2)8-6-9-23(3)27-12-13-28-26-11-10-24-20-25(37-19-7-18-33(36)21-30(34)35)14-16-31(24,4)29(26)15-17-32(27,28)5/h10,22-23,25-29,36H,6-9,11-21H2,1-5H3,(H,34,35)/t23-,25+,26?,27-,28?,29?,31+,32-/m1/s1
InChIKeyGRGHBVBGZBLMHP-PNJUYXLKSA-N
XLogP7.58
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid with MolForge

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Related Compounds

5-[[(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]oxy]pentanoic acid
CID 175030760
1-[[(8S,9S,10R,13R,14S)-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]oxy]-14-methylpentadecan-6-one
CID 157171864
2-[3-[[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]propylsulfinyl]acetic acid
CID 123606636
2-[[(3R,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]oxy]ethanol
CID 99574416
2-[[(3S,14S)-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]oxy]ethanol
CID 148672356
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(3-methylbutoxy)-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99567735
4-[5-[[(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]oxy]pentoxy]-4-oxobutanoic acid
CID 102210545
8-[[(3R,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]oxy]octan-1-ol
CID 67956785
8-[[(8S,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]oxy]octan-1-ol
CID 121298106
4-[[(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]oxy]butan-1-ol
CID 70876511
2-[2-[[(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]oxy]ethyl-(2-ethenoxy-2-oxoethyl)amino]acetic acid
CID 148978384
[(3S,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] hydrogen carbonate
CID 147841236

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid?
The IUPAC name of 2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid (CID 121360495) is 2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid.
What is the SMILES notation for 2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid?
The canonical SMILES for 2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCCCN(O)CC(=O)O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid?
The InChIKey is GRGHBVBGZBLMHP-PNJUYXLKSA-N. The full InChI is InChI=1S/C32H55NO4/c1-22(2)8-6-9-23(3)27-12-13-28-26-11-10-24-20-25(37-19-7-18-33(36)21-30(34)35)14-16-31(24,4)29(26)15-17-32(27,28)5/h10,22-23,25-29,36H,6-9,11-21H2,1-5H3,(H,34,35)/t23-,25+,26?,27-,28?,29?,31+,32-/m1/s1.
What are the key properties of 2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid?
2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid has a molecular weight of 517.80 g/mol, XLogP of 7.58, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(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]oxy]propyl-hydroxyamino]acetic acid is sourced from PubChem (CID 121360495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).