(2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

C30H48O4 — CID 156743065

IUPAC(2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILESC=C(CC[C@@H](C)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)C1C[C@@H]3C)[C@@H](C)C(=O)O
InChIInChI=1S/C30H48O4/c1-17(20(4)27(32)33)8-9-18(2)21-10-11-22-26-19(3)16-24-29(6,15-13-25(31)30(24,7)34)23(26)12-14-28(21,22)5/h18-22,24-25,31,34H,1,8-16H2,2-7H3,(H,32,33)/t18-,19+,20-,21-,22?,24?,25-,28-,29-,30-/m1/s1
InChIKeyGIAMQBNGSSWHIK-QJAZVHTISA-N
MW472.71 g/mol
LogP6.37
Rot. Bonds6

About (2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

(2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid (PubChem CID 156743065) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid.

Molecular Properties

Compound Name(2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
PubChem CID156743065
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILESC=C(CC[C@@H](C)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)C1C[C@@H]3C)[C@@H](C)C(=O)O
InChIInChI=1S/C30H48O4/c1-17(20(4)27(32)33)8-9-18(2)21-10-11-22-26-19(3)16-24-29(6,15-13-25(31)30(24,7)34)23(26)12-14-28(21,22)5/h18-22,24-25,31,34H,1,8-16H2,2-7H3,(H,32,33)/t18-,19+,20-,21-,22?,24?,25-,28-,29-,30-/m1/s1
InChIKeyGIAMQBNGSSWHIK-QJAZVHTISA-N
XLogP6.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid with MolForge

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Related Compounds

(2R,6R)-6-[(4R,5S,7S,10S,13R,14S,17R)-4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 162864801
6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 174933121
(6R)-2-methyl-3-methylidene-6-[(4S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 53324438
(6R)-6-[(3R,4S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 10838646
(2R,6R)-6-[(3R,4S,10S,12R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 59054550
2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
CID 85089267
(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142158673
(6R)-2-methyl-3-methylidene-6-[(4S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 10600386
(6R)-2-methyl-3-methylidene-6-[(10S,13R,14R,17R)-4,10,13-trimethyl-7-methylidene-3,11-dioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 22210251
(4S,7S,10S,13R)-7-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylidene-7-oxooctan-2-yl]-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 58521545
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 22298938
methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
CID 73295110

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid?
The IUPAC name of (2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid (CID 156743065) is (2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid.
What is the SMILES notation for (2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid?
The canonical SMILES for (2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid is C=C(CC[C@@H](C)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)C1C[C@@H]3C)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid?
The InChIKey is GIAMQBNGSSWHIK-QJAZVHTISA-N. The full InChI is InChI=1S/C30H48O4/c1-17(20(4)27(32)33)8-9-18(2)21-10-11-22-26-19(3)16-24-29(6,15-13-25(31)30(24,7)34)23(26)12-14-28(21,22)5/h18-22,24-25,31,34H,1,8-16H2,2-7H3,(H,32,33)/t18-,19+,20-,21-,22?,24?,25-,28-,29-,30-/m1/s1.
What are the key properties of (2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid?
(2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid has a molecular weight of 472.71 g/mol, XLogP of 6.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid is sourced from PubChem (CID 156743065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).