(2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

C27H44O4 — CID 122449132

IUPAC(2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
SMILES[2H][C@]1(O)CC[C@@]2(C)C(=C[C@@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC[C@@H](C)C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1/i19D
InChIKeyGYJSAWZGYQXRBS-JUMNXPSUSA-N
MW433.65 g/mol
LogP5.42
Rot. Bonds6

About (2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

(2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid (PubChem CID 122449132) has the molecular formula C27H44O4 and a molecular weight of 433.65 g/mol. Its IUPAC name is (2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid.

Molecular Properties

Compound Name(2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
PubChem CID122449132
Molecular FormulaC27H44O4
Molecular Weight433.65 g/mol
Exact Mass433.33
IUPAC Name(2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
SMILES[2H][C@]1(O)CC[C@@]2(C)C(=C[C@@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC[C@@H](C)C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1/i19D
InChIKeyGYJSAWZGYQXRBS-JUMNXPSUSA-N
XLogP5.42
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.65
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid with MolForge

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Related Compounds

6-(3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoic acid
CID 71338677
3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 158306652
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 71748931
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;hydrate
CID 141498232
(4S)-4-[(3S,7S,8R,9R,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163033057
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031709
[(3R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11236143
[(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 54243603
6-[(3S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoic acid
CID 135313022
4-[[(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 22826218
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 10837034
acetyloxymethyl 2-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
CID 118707226

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?
The IUPAC name of (2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid (CID 122449132) is (2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid.
What is the SMILES notation for (2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?
The canonical SMILES for (2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid is [2H][C@]1(O)CC[C@@]2(C)C(=C[C@@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC[C@@H](C)C(=O)O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?
The InChIKey is GYJSAWZGYQXRBS-JUMNXPSUSA-N. The full InChI is InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1/i19D.
What are the key properties of (2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?
(2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid has a molecular weight of 433.65 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid is sourced from PubChem (CID 122449132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).