(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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

C48H78O6 — CID 54021974

IUPAC(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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]3CCC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CCC6C7CC[C@@H]8C[C@H](O)CC[C@]8(C)C7C[C@H](O)[C@@]65C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C48H78O6/c1-28(7-17-43(51)52)36-13-15-38-34-11-10-31-26-33(20-23-45(31,3)39(34)21-24-47(36,38)5)54-44(53)18-8-29(2)37-14-16-40-35-12-9-30-25-32(49)19-22-46(30,4)41(35)27-42(50)48(37,40)6/h28-42,49-50H,7-27H2,1-6H3,(H,51,52)/t28-,29-,30-,31?,32-,33-,34+,35?,36-,37-,38+,39+,40?,41?,42+,45+,46+,47-,48-/m1/s1
InChIKeyKZNYWYDSROTDJW-UQLNVGRESA-N
MW751.15 g/mol
LogP10.46
Rot. Bonds9

About (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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 54021974) has the molecular formula C48H78O6 and a molecular weight of 751.15 g/mol. Its IUPAC name is (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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 CID54021974
Molecular FormulaC48H78O6
Molecular Weight751.15 g/mol
Exact Mass750.58
IUPAC Name(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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]3CCC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CCC6C7CC[C@@H]8C[C@H](O)CC[C@]8(C)C7C[C@H](O)[C@@]65C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C48H78O6/c1-28(7-17-43(51)52)36-13-15-38-34-11-10-31-26-33(20-23-45(31,3)39(34)21-24-47(36,38)5)54-44(53)18-8-29(2)37-14-16-40-35-12-9-30-25-32(49)19-22-46(30,4)41(35)27-42(50)48(37,40)6/h28-42,49-50H,7-27H2,1-6H3,(H,51,52)/t28-,29-,30-,31?,32-,33-,34+,35?,36-,37-,38+,39+,40?,41?,42+,45+,46+,47-,48-/m1/s1
InChIKeyKZNYWYDSROTDJW-UQLNVGRESA-N
XLogP10.46
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.15
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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 54021974) is (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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]3CCC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CCC6C7CC[C@@H]8C[C@H](O)CC[C@]8(C)C7C[C@H](O)[C@@]65C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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 KZNYWYDSROTDJW-UQLNVGRESA-N. The full InChI is InChI=1S/C48H78O6/c1-28(7-17-43(51)52)36-13-15-38-34-11-10-31-26-33(20-23-45(31,3)39(34)21-24-47(36,38)5)54-44(53)18-8-29(2)37-14-16-40-35-12-9-30-25-32(49)19-22-46(30,4)41(35)27-42(50)48(37,40)6/h28-42,49-50H,7-27H2,1-6H3,(H,51,52)/t28-,29-,30-,31?,32-,33-,34+,35?,36-,37-,38+,39+,40?,41?,42+,45+,46+,47-,48-/m1/s1.
What are the key properties of (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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 751.15 g/mol, XLogP of 10.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]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 54021974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).