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

C25H43O7P — CID 153348988

IUPAC(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(OCOP(=O)(O)O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H43O7P/c1-16(7-10-22(26)27)18-8-9-19-23-20(11-13-25(18,19)3)24(2)12-5-4-6-17(24)14-21(23)31-15-32-33(28,29)30/h16-21,23H,4-15H2,1-3H3,(H,26,27)(H2,28,29,30)/t16-,17+,18-,19+,20+,21?,23+,24+,25-/m1/s1
InChIKeyLVKKSVPSXYQVCL-DLQLUPPKSA-N
MW486.59 g/mol
LogP5.60
Rot. Bonds8

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

(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 153348988) has the molecular formula C25H43O7P and a molecular weight of 486.59 g/mol. Its IUPAC name is (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID153348988
Molecular FormulaC25H43O7P
Molecular Weight486.59 g/mol
Exact Mass486.27
IUPAC Name(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(OCOP(=O)(O)O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H43O7P/c1-16(7-10-22(26)27)18-8-9-19-23-20(11-13-25(18,19)3)24(2)12-5-4-6-17(24)14-21(23)31-15-32-33(28,29)30/h16-21,23H,4-15H2,1-3H3,(H,26,27)(H2,28,29,30)/t16-,17+,18-,19+,20+,21?,23+,24+,25-/m1/s1
InChIKeyLVKKSVPSXYQVCL-DLQLUPPKSA-N
XLogP5.60
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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

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Related Compounds

4-[(10S,13R)-7-hydroxy-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 177196195
(4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-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 22827124
(4S)-4-[(5S,7R,8R,9R,10S,13R,14R,17R)-7-hydroxy-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 7173530
methyl (4R)-4-[(7R,9S,14S)-10,13-dimethyl-7-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146665187
4-(3,7-diethoxy-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 134253549
phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 134253565
4-(7-ethoxy-3-methoxy-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 134253546
(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155645115
4-[(5S,10S,13R)-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 130392407
methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 23253225
4-(3-hydroxy-7-methoxy-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 123214646
(4R)-4-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-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 59229683

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 153348988) is (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(OCOP(=O)(O)O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is LVKKSVPSXYQVCL-DLQLUPPKSA-N. The full InChI is InChI=1S/C25H43O7P/c1-16(7-10-22(26)27)18-8-9-19-23-20(11-13-25(18,19)3)24(2)12-5-4-6-17(24)14-21(23)31-15-32-33(28,29)30/h16-21,23H,4-15H2,1-3H3,(H,26,27)(H2,28,29,30)/t16-,17+,18-,19+,20+,21?,23+,24+,25-/m1/s1.
What are the key properties of (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 486.59 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 153348988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).