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

C35H57NO5 — CID 148978384

IUPAC2-[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
SMILESC=COC(=O)CN(CCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)CC(=O)O
InChIInChI=1S/C35H57NO5/c1-7-40-33(39)23-36(22-32(37)38)19-20-41-27-15-17-34(5)26(21-27)11-12-28-30-14-13-29(25(4)10-8-9-24(2)3)35(30,6)18-16-31(28)34/h7,11,24-25,27-31H,1,8-10,12-23H2,2-6H3,(H,37,38)/t25-,27+,28?,29-,30?,31?,34+,35-/m1/s1
InChIKeyPVGCZYBCOZUGLX-SZNRLZBSSA-N
MW571.84 g/mol
LogP7.49
Rot. Bonds14

About 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

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 (PubChem CID 148978384) has the molecular formula C35H57NO5 and a molecular weight of 571.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID148978384
Molecular FormulaC35H57NO5
Molecular Weight571.84 g/mol
Exact Mass571.42
IUPAC Name2-[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
SMILESC=COC(=O)CN(CCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)CC(=O)O
InChIInChI=1S/C35H57NO5/c1-7-40-33(39)23-36(22-32(37)38)19-20-41-27-15-17-34(5)26(21-27)11-12-28-30-14-13-29(25(4)10-8-9-24(2)3)35(30,6)18-16-31(28)34/h7,11,24-25,27-31H,1,8-10,12-23H2,2-6H3,(H,37,38)/t25-,27+,28?,29-,30?,31?,34+,35-/m1/s1
InChIKeyPVGCZYBCOZUGLX-SZNRLZBSSA-N
XLogP7.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.84
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
N-[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]oxy]ethyl]-N,2-dimethylprop-2-enamide
CID 135214764
(8S,9S,10R,13R,14S,17R)-3-(2-bromoethoxy)-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]phenanthrene
CID 68863593
5-[[(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]pentyl prop-2-enoate
CID 118010757
2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane
CID 144759586
3-[[(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]-3-oxopropanoic acid
CID 58391301
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=COC(=O)CN(CCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)CC(=O)O.
What is the InChIKey of 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?
The InChIKey is PVGCZYBCOZUGLX-SZNRLZBSSA-N. The full InChI is InChI=1S/C35H57NO5/c1-7-40-33(39)23-36(22-32(37)38)19-20-41-27-15-17-34(5)26(21-27)11-12-28-30-14-13-29(25(4)10-8-9-24(2)3)35(30,6)18-16-31(28)34/h7,11,24-25,27-31H,1,8-10,12-23H2,2-6H3,(H,37,38)/t25-,27+,28?,29-,30?,31?,34+,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 571.84 g/mol, XLogP of 7.49, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148978384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).