(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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

C28H44O7 — CID 54586035

IUPAC(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)COCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44O7/c1-17(4-9-24(29)30)21-7-8-22-20-6-5-18-14-19(35-26(33)16-34-15-25(31)32)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23H,4-16H2,1-3H3,(H,29,30)(H,31,32)/t17-,18-,19-,20+,21-,22+,23+,27+,28-/m1/s1
InChIKeyQEPREWUUIQEPLL-XBBAIHCVSA-N
MW492.65 g/mol
LogP5.16
Rot. Bonds9

About (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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 (PubChem CID 54586035) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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
PubChem CID54586035
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)COCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44O7/c1-17(4-9-24(29)30)21-7-8-22-20-6-5-18-14-19(35-26(33)16-34-15-25(31)32)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23H,4-16H2,1-3H3,(H,29,30)(H,31,32)/t17-,18-,19-,20+,21-,22+,23+,27+,28-/m1/s1
InChIKeyQEPREWUUIQEPLL-XBBAIHCVSA-N
XLogP5.16
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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?
The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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 54586035) is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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.
What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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?
The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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 is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)COCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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?
The InChIKey is QEPREWUUIQEPLL-XBBAIHCVSA-N. The full InChI is InChI=1S/C28H44O7/c1-17(4-9-24(29)30)21-7-8-22-20-6-5-18-14-19(35-26(33)16-34-15-25(31)32)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23H,4-16H2,1-3H3,(H,29,30)(H,31,32)/t17-,18-,19-,20+,21-,22+,23+,27+,28-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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?
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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 has a molecular weight of 492.65 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(carboxymethoxy)acetyl]oxy-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 is sourced from PubChem (CID 54586035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).