(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]-2,4-dimethylcyclohex-4-ene-1,3-diol

C28H46O3 — CID 44555479

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]-2,4-dimethylcyclohex-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](C)[C@@H]1O
InChIInChI=1S/C28H46O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h10-12,18,20,23-26,29-31H,7-9,13-17H2,1-6H3/b12-11-/t18-,20+,23-,24-,25-,26-,28-/m1/s1
InChIKeySRIXGANURWCSOK-MFUDKMSVSA-N
MW430.67 g/mol
LogP5.95
Rot. Bonds7

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]-2,4-dimethylcyclohex-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]-2,4-dimethylcyclohex-4-ene-1,3-diol (PubChem CID 44555479) has the molecular formula C28H46O3 and a molecular weight of 430.67 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]-2,4-dimethylcyclohex-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]-2,4-dimethylcyclohex-4-ene-1,3-diol
PubChem CID44555479
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
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]-2,4-dimethylcyclohex-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](C)[C@@H]1O
InChIInChI=1S/C28H46O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h10-12,18,20,23-26,29-31H,7-9,13-17H2,1-6H3/b12-11-/t18-,20+,23-,24-,25-,26-,28-/m1/s1
InChIKeySRIXGANURWCSOK-MFUDKMSVSA-N
XLogP5.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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]-2,4-dimethylcyclohex-4-ene-1,3-diol with MolForge

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Related Compounds

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Maxacalcitol
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Tacalcitol
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Seocalcitol
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CID 9547243
Calcitetrol
CID 6446280
25-Hydroxyvitamin D2
CID 5710148

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]-2,4-dimethylcyclohex-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]-2,4-dimethylcyclohex-4-ene-1,3-diol (CID 44555479) 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]-2,4-dimethylcyclohex-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]-2,4-dimethylcyclohex-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]-2,4-dimethylcyclohex-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](C)[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]-2,4-dimethylcyclohex-4-ene-1,3-diol?
The InChIKey is SRIXGANURWCSOK-MFUDKMSVSA-N. The full InChI is InChI=1S/C28H46O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h10-12,18,20,23-26,29-31H,7-9,13-17H2,1-6H3/b12-11-/t18-,20+,23-,24-,25-,26-,28-/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]-2,4-dimethylcyclohex-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]-2,4-dimethylcyclohex-4-ene-1,3-diol has a molecular weight of 430.67 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 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]-2,4-dimethylcyclohex-4-ene-1,3-diol is sourced from PubChem (CID 44555479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).