3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

C22H36O5 — CID 70406960

IUPAC3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESC[C@]12CCC(O)CC1C(O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)CCC(=O)O
InChIInChI=1S/C22H36O5/c1-20-7-3-13(23)11-17(20)18(24)12-14-15(20)4-8-21(2)16(14)5-9-22(21,27)10-6-19(25)26/h13-18,23-24,27H,3-12H2,1-2H3,(H,25,26)/t13?,14-,15+,16+,17?,18?,20-,21+,22+/m1/s1
InChIKeyBZOSHYJKKSJNFO-UVXSUFFPSA-N
MW380.53 g/mol
LogP2.96
Rot. Bonds3

About 3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 70406960) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

Compound Name3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
PubChem CID70406960
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESC[C@]12CCC(O)CC1C(O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)CCC(=O)O
InChIInChI=1S/C22H36O5/c1-20-7-3-13(23)11-17(20)18(24)12-14-15(20)4-8-21(2)16(14)5-9-22(21,27)10-6-19(25)26/h13-18,23-24,27H,3-12H2,1-2H3,(H,25,26)/t13?,14-,15+,16+,17?,18?,20-,21+,22+/m1/s1
InChIKeyBZOSHYJKKSJNFO-UVXSUFFPSA-N
XLogP2.96
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid with MolForge

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Related Compounds

(3S,5S,6R,8R,9R,10R,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 11877376
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,17R)-3,6-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 143500829
(4S)-4-[(3R,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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 11036620
(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-3,6-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 175255480
4-[(5R,10R,13R)-3,6-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 5318383
(4R)-4-[(3R,5R,6S,8S,9R,10R,13R,14R,17R)-3,6-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 42552774
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14R,17S)-3,6-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 125124363
(6R)-6-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-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]heptanoic acid
CID 118701772
(3R,5R,6S,8R,9S,10R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 125031856
3-(3,6-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)butanoic acid
CID 14312276
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137

Frequently Asked Questions

What is the IUPAC name of 3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The IUPAC name of 3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid (CID 70406960) is 3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid.
What is the SMILES notation for 3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The canonical SMILES for 3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid is C[C@]12CCC(O)CC1C(O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)CCC(=O)O.
What is the InChIKey of 3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The InChIKey is BZOSHYJKKSJNFO-UVXSUFFPSA-N. The full InChI is InChI=1S/C22H36O5/c1-20-7-3-13(23)11-17(20)18(24)12-14-15(20)4-8-21(2)16(14)5-9-22(21,27)10-6-19(25)26/h13-18,23-24,27H,3-12H2,1-2H3,(H,25,26)/t13?,14-,15+,16+,17?,18?,20-,21+,22+/m1/s1.
What are the key properties of 3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 380.53 g/mol, XLogP of 2.96, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 70406960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).