(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid

C31H48O5 — CID 10368709

IUPAC(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
SMILESC=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)O
InChIInChI=1S/C31H48O5/c1-18(28(4,5)36)9-10-19(26(34)35)25-22(32)17-31(8)21-11-12-23-27(2,3)24(33)14-15-29(23,6)20(21)13-16-30(25,31)7/h11,13,19,22-25,32-33,36H,1,9-10,12,14-17H2,2-8H3,(H,34,35)/t19-,22-,23+,24-,25+,29-,30-,31+/m1/s1
InChIKeyGDIGQYHXIOMOQU-NEAGZGJDSA-N
MW500.72 g/mol
LogP5.65
Rot. Bonds6

About (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid

(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid (PubChem CID 10368709) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
PubChem CID10368709
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
SMILESC=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)O
InChIInChI=1S/C31H48O5/c1-18(28(4,5)36)9-10-19(26(34)35)25-22(32)17-31(8)21-11-12-23-27(2,3)24(33)14-15-29(23,6)20(21)13-16-30(25,31)7/h11,13,19,22-25,32-33,36H,1,9-10,12,14-17H2,2-8H3,(H,34,35)/t19-,22-,23+,24-,25+,29-,30-,31+/m1/s1
InChIKeyGDIGQYHXIOMOQU-NEAGZGJDSA-N
XLogP5.65
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid?
The IUPAC name of (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid (CID 10368709) is (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid.
What is the SMILES notation for (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid?
The canonical SMILES for (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid is C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)O.
What is the InChIKey of (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid?
The InChIKey is GDIGQYHXIOMOQU-NEAGZGJDSA-N. The full InChI is InChI=1S/C31H48O5/c1-18(28(4,5)36)9-10-19(26(34)35)25-22(32)17-31(8)21-11-12-23-27(2,3)24(33)14-15-29(23,6)20(21)13-16-30(25,31)7/h11,13,19,22-25,32-33,36H,1,9-10,12,14-17H2,2-8H3,(H,34,35)/t19-,22-,23+,24-,25+,29-,30-,31+/m1/s1.
What are the key properties of (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid?
(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid has a molecular weight of 500.72 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid is sourced from PubChem (CID 10368709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).