trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate)

C72H117Na3O12 — CID 173325210

IUPACtrisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate)
SMILESC[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[Na+].[Na+].[Na+]
InChIInChI=1S/3C24H40O4.3Na/c3*1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;;;/h3*14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);;;/q;;;3*+1/p-3/t3*14-,15?,16+,17-,18?,19?,20?,22?,23+,24-;;;/m111.../s1
InChIKeyHSPCFBXSZNQEMR-KPJNTHDASA-K
MW1243.69 g/mol
LogP0.44
Rot. Bonds12

About trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate)

trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate) (PubChem CID 173325210) has the molecular formula C72H117Na3O12 and a molecular weight of 1243.69 g/mol. Its IUPAC name is trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate).

Molecular Properties

Compound Nametrisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate)
PubChem CID173325210
Molecular FormulaC72H117Na3O12
Molecular Weight1243.69 g/mol
Exact Mass1242.82
IUPAC Nametrisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate)
SMILESC[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[Na+].[Na+].[Na+]
InChIInChI=1S/3C24H40O4.3Na/c3*1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;;;/h3*14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);;;/q;;;3*+1/p-3/t3*14-,15?,16+,17-,18?,19?,20?,22?,23+,24-;;;/m111.../s1
InChIKeyHSPCFBXSZNQEMR-KPJNTHDASA-K
XLogP0.44
TPSA241.77 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.69
LogP ≤ 50.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate) with MolForge

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Related Compounds

sodium 4-[(3R,5S,7R,9S,10S,13R,17R)-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]pentanoate
CID 23679096
(4R)-4-[(3R,5R,7R,8R,9R,10S,13R,14R,17R)-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]pentanoate
CID 11876176
(4S)-4-[(3R,5S,7R,8S,9S,10S,13R,14R,17R)-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]pentanoate
CID 11888325
(4R)-4-[(3S,5R,7R,8S,9R,10S,13R,14S,17S)-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]pentanoate
CID 11865481
tris((4R)-4-[(3R,7R,10S,13R,17R)-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]pentanoate);iron(3+)
CID 22943229
Ursodeoxycholic Acid (sodium salt)
CID 171042915
sodium 2-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-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 91758819
4-[(3R,5S,7S,8R,9S,10S,13R,14S)-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 126672054
(4R)-4-[(3S,7S,8S,9R,10S,13R,17R)-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 90877147
(4S)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-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 94828523
(5R)-5-[(3R,7R,9S,10S,13R,14S,17R)-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]hexan-2-one
CID 59080325
(4R)-4-[(3S,10S,13R,14R,17R)-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 173051077

Frequently Asked Questions

What is the IUPAC name of trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate)?
The IUPAC name of trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate) (CID 173325210) is trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate).
What is the SMILES notation for trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate)?
The canonical SMILES for trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate) is C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate)?
The InChIKey is HSPCFBXSZNQEMR-KPJNTHDASA-K. The full InChI is InChI=1S/3C24H40O4.3Na/c3*1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;;;/h3*14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);;;/q;;;3*+1/p-3/t3*14-,15?,16+,17-,18?,19?,20?,22?,23+,24-;;;/m111.../s1.
What are the key properties of trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate)?
trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate) has a molecular weight of 1243.69 g/mol, XLogP of 0.44, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoate) is sourced from PubChem (CID 173325210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).