(2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid

C27H47NO3 — CID 91531084

IUPAC(2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid
SMILESCCC[C@@H](C)[C@H]1CCC2C3CCC4CC(N[C@@H](CO)C(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H47NO3/c1-5-6-17(2)21-9-10-22-20-8-7-18-15-19(28-24(16-29)25(30)31)11-13-26(18,3)23(20)12-14-27(21,22)4/h17-24,28-29H,5-16H2,1-4H3,(H,30,31)/t17-,18?,19?,20?,21-,22?,23?,24+,26+,27-/m1/s1
InChIKeySSTGVULDOSMESO-VLRYQJPVSA-N
MW433.68 g/mol
LogP5.49
Rot. Bonds7

About (2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid (PubChem CID 91531084) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is (2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid
PubChem CID91531084
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Name(2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid
SMILESCCC[C@@H](C)[C@H]1CCC2C3CCC4CC(N[C@@H](CO)C(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H47NO3/c1-5-6-17(2)21-9-10-22-20-8-7-18-15-19(28-24(16-29)25(30)31)11-13-26(18,3)23(20)12-14-27(21,22)4/h17-24,28-29H,5-16H2,1-4H3,(H,30,31)/t17-,18?,19?,20?,21-,22?,23?,24+,26+,27-/m1/s1
InChIKeySSTGVULDOSMESO-VLRYQJPVSA-N
XLogP5.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 69169452
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 57006914
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151305024
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 90719302
(4R)-4-[(3R,5R,10S,13R)-3-(2-aminopropanoylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126640888
N-[(3S,5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 11877535
N-[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 126611446
(8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 54333184
3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium
CID 87726784
(5S,10S,13R,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59914835
2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid
CID 18724299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid (CID 91531084) is (2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid is CCC[C@@H](C)[C@H]1CCC2C3CCC4CC(N[C@@H](CO)C(=O)O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid?
The InChIKey is SSTGVULDOSMESO-VLRYQJPVSA-N. The full InChI is InChI=1S/C27H47NO3/c1-5-6-17(2)21-9-10-22-20-8-7-18-15-19(28-24(16-29)25(30)31)11-13-26(18,3)23(20)12-14-27(21,22)4/h17-24,28-29H,5-16H2,1-4H3,(H,30,31)/t17-,18?,19?,20?,21-,22?,23?,24+,26+,27-/m1/s1.
What are the key properties of (2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid has a molecular weight of 433.68 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 91531084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).