(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol

C30H50O4 — CID 45484890

IUPAC(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol
SMILESCC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIInChI=1S/C30H50O4/c1-20(9-6-16-29(3,4)34)25-14-15-26-22(10-7-17-30(25,26)5)12-13-23-19-27(32)24(11-8-18-31)28(33)21(23)2/h10,12-13,20,24-28,31-34H,6-9,11,14-19H2,1-5H3/b13-12-/t20-,24+,25-,26-,27-,28-,30-/m1/s1
InChIKeyUYXIMRMCJVSSFB-FDTDFCBPSA-N
MW474.73 g/mol
LogP5.70
Rot. Bonds10

About (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol

(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol (PubChem CID 45484890) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol
PubChem CID45484890
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol
SMILESCC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIInChI=1S/C30H50O4/c1-20(9-6-16-29(3,4)34)25-14-15-26-22(10-7-17-30(25,26)5)12-13-23-19-27(32)24(11-8-18-31)28(33)21(23)2/h10,12-13,20,24-28,31-34H,6-9,11,14-19H2,1-5H3/b13-12-/t20-,24+,25-,26-,27-,28-,30-/m1/s1
InChIKeyUYXIMRMCJVSSFB-FDTDFCBPSA-N
XLogP5.70
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol?
The IUPAC name of (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol (CID 45484890) is (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol.
What is the SMILES notation for (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol?
The canonical SMILES for (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol is CC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCCO)[C@@H]1O.
What is the InChIKey of (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol?
The InChIKey is UYXIMRMCJVSSFB-FDTDFCBPSA-N. The full InChI is InChI=1S/C30H50O4/c1-20(9-6-16-29(3,4)34)25-14-15-26-22(10-7-17-30(25,26)5)12-13-23-19-27(32)24(11-8-18-31)28(33)21(23)2/h10,12-13,20,24-28,31-34H,6-9,11,14-19H2,1-5H3/b13-12-/t20-,24+,25-,26-,27-,28-,30-/m1/s1.
What are the key properties of (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol?
(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol has a molecular weight of 474.73 g/mol, XLogP of 5.70, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol is sourced from PubChem (CID 45484890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).