(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol

C30H42O2 — CID 11761880

IUPAC(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
SMILESC[C@]12CC[C@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)CC[C@@H]1[C@H]5CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C30H42O2/c1-29-13-11-19-21(25(29)7-9-27(29)31)5-3-17-15-18-4-6-22-20(24(18)16-23(17)19)12-14-30(2)26(22)8-10-28(30)32/h15-16,19-22,25-28,31-32H,3-14H2,1-2H3/t19-,20-,21-,22-,25+,26+,27+,28+,29+,30+/m1/s1
InChIKeyJMFIIYQRWLBQIA-FQMVVPCESA-N
MW434.66 g/mol
LogP6.12
Rot. Bonds

About (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol

(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol (PubChem CID 11761880) has the molecular formula C30H42O2 and a molecular weight of 434.66 g/mol. Its IUPAC name is (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol.

Molecular Properties

Compound Name(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
PubChem CID11761880
Molecular FormulaC30H42O2
Molecular Weight434.66 g/mol
Exact Mass434.32
IUPAC Name(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
SMILESC[C@]12CC[C@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)CC[C@@H]1[C@H]5CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C30H42O2/c1-29-13-11-19-21(25(29)7-9-27(29)31)5-3-17-15-18-4-6-22-20(24(18)16-23(17)19)12-14-30(2)26(22)8-10-28(30)32/h15-16,19-22,25-28,31-32H,3-14H2,1-2H3/t19-,20-,21-,22-,25+,26+,27+,28+,29+,30+/m1/s1
InChIKeyJMFIIYQRWLBQIA-FQMVVPCESA-N
XLogP6.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol with MolForge

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Related Compounds

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CID 133126652
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
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CID 66795326
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
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methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
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(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 57220834
(8R,9S,13S,14S)-2-amino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
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(8R,9S,13S,14S,17R)-2-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 90823717
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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol?
The IUPAC name of (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol (CID 11761880) is (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol.
What is the SMILES notation for (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol?
The canonical SMILES for (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol is C[C@]12CC[C@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)CC[C@@H]1[C@H]5CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol?
The InChIKey is JMFIIYQRWLBQIA-FQMVVPCESA-N. The full InChI is InChI=1S/C30H42O2/c1-29-13-11-19-21(25(29)7-9-27(29)31)5-3-17-15-18-4-6-22-20(24(18)16-23(17)19)12-14-30(2)26(22)8-10-28(30)32/h15-16,19-22,25-28,31-32H,3-14H2,1-2H3/t19-,20-,21-,22-,25+,26+,27+,28+,29+,30+/m1/s1.
What are the key properties of (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol?
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol has a molecular weight of 434.66 g/mol, XLogP of 6.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol is sourced from PubChem (CID 11761880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).