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

C28H47NO6 — CID 162669876

IUPAC2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C28H47NO6/c1-5-17-20-12-16(30)10-11-27(20,3)25-21(31)13-28(4)18(7-8-19(28)24(25)26(17)35)15(2)6-9-22(32)29-14-23(33)34/h15-21,24-26,30-31,35H,5-14H2,1-4H3,(H,29,32)(H,33,34)/t15-,16-,17-,18-,19+,20+,21+,24+,25+,26-,27+,28-/m1/s1
InChIKeyVUSTWFJKRFXUDY-YXNYEPQQSA-N
MW493.69 g/mol
LogP3.20
Rot. Bonds7

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

2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid (PubChem CID 162669876) has the molecular formula C28H47NO6 and a molecular weight of 493.69 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
PubChem CID162669876
Molecular FormulaC28H47NO6
Molecular Weight493.69 g/mol
Exact Mass493.34
IUPAC Name2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C28H47NO6/c1-5-17-20-12-16(30)10-11-27(20,3)25-21(31)13-28(4)18(7-8-19(28)24(25)26(17)35)15(2)6-9-22(32)29-14-23(33)34/h15-21,24-26,30-31,35H,5-14H2,1-4H3,(H,29,32)(H,33,34)/t15-,16-,17-,18-,19+,20+,21+,24+,25+,26-,27+,28-/m1/s1
InChIKeyVUSTWFJKRFXUDY-YXNYEPQQSA-N
XLogP3.20
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4R)-4-[(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-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 152898836
2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid;methyl 2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
CID 161050924
(4R)-4-[(6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-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 25217836
(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-3,7-dihydroxy-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 121428866
(4R)-4-[(3R,6R,7R,9S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-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 129126625
(4R)-4-[(3R,5S,6R,7R,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-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 155982224
(4R)-4-[(3R,5S,6S,7S,10S,13R)-6-ethyl-3,7-dihydroxy-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 164776649
(4R)-4-[(3R,6R,10S,13R)-6-ethyl-3,7-dihydroxy-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 130449914
2-[[(4R)-4-[(3R,5S,6R,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-6-(1,1,2,2,2-pentadeuterioethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 139024286
2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-6-ethyl-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 131708815
methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-acetyloxy-6-ethyl-7,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 159196400
3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,2,4-oxadiazolidin-5-one
CID 162370488

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid (CID 162669876) is 2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid is CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid?
The InChIKey is VUSTWFJKRFXUDY-YXNYEPQQSA-N. The full InChI is InChI=1S/C28H47NO6/c1-5-17-20-12-16(30)10-11-27(20,3)25-21(31)13-28(4)18(7-8-19(28)24(25)26(17)35)15(2)6-9-22(32)29-14-23(33)34/h15-21,24-26,30-31,35H,5-14H2,1-4H3,(H,29,32)(H,33,34)/t15-,16-,17-,18-,19+,20+,21+,24+,25+,26-,27+,28-/m1/s1.
What are the key properties of 2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid?
2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid has a molecular weight of 493.69 g/mol, XLogP of 3.20, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid is sourced from PubChem (CID 162669876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).