(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene

C38H58O2 — CID 101175565

IUPAC(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene
SMILESCC(C)(C)O[C@H]1CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@@H]3CC[C@]12C)[C@@H]1CC[C@]2(C)[C@@H](OC(C)(C)C)CC[C@H]2[C@@H]1CC5
InChIInChI=1S/C38H58O2/c1-35(2,3)39-33-15-13-31-27-11-9-23-21-24-10-12-28-26(30(24)22-29(23)25(27)17-19-37(31,33)7)18-20-38(8)32(28)14-16-34(38)40-36(4,5)6/h21-22,25-28,31-34H,9-20H2,1-8H3/t25-,26-,27-,28-,31+,32+,33+,34+,37+,38+/m1/s1
InChIKeyORSNUQSHLXXJOG-BOWIWJBSSA-N
MW546.88 g/mol
LogP9.77
Rot. Bonds2

About (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene

(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene (PubChem CID 101175565) has the molecular formula C38H58O2 and a molecular weight of 546.88 g/mol. Its IUPAC name is (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene.

Molecular Properties

Compound Name(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene
PubChem CID101175565
Molecular FormulaC38H58O2
Molecular Weight546.88 g/mol
Exact Mass546.44
IUPAC Name(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene
SMILESCC(C)(C)O[C@H]1CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@@H]3CC[C@]12C)[C@@H]1CC[C@]2(C)[C@@H](OC(C)(C)C)CC[C@H]2[C@@H]1CC5
InChIInChI=1S/C38H58O2/c1-35(2,3)39-33-15-13-31-27-11-9-23-21-24-10-12-28-26(30(24)22-29(23)25(27)17-19-37(31,33)7)18-20-38(8)32(28)14-16-34(38)40-36(4,5)6/h21-22,25-28,31-34H,9-20H2,1-8H3/t25-,26-,27-,28-,31+,32+,33+,34+,37+,38+/m1/s1
InChIKeyORSNUQSHLXXJOG-BOWIWJBSSA-N
XLogP9.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617
(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
3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane
CID 142203043
(8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol
CID 15542408
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2,2-dimethylpropanoate
CID 85170411
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
13-methyl-17-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 165146086
17-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 168918043
[(8R,9S,13S,14S,17S)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11485078
[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 133145218
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 10030264

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene?
The IUPAC name of (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene (CID 101175565) is (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene.
What is the SMILES notation for (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene?
The canonical SMILES for (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene is CC(C)(C)O[C@H]1CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@@H]3CC[C@]12C)[C@@H]1CC[C@]2(C)[C@@H](OC(C)(C)C)CC[C@H]2[C@@H]1CC5.
What is the InChIKey of (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene?
The InChIKey is ORSNUQSHLXXJOG-BOWIWJBSSA-N. The full InChI is InChI=1S/C38H58O2/c1-35(2,3)39-33-15-13-31-27-11-9-23-21-24-10-12-28-26(30(24)22-29(23)25(27)17-19-37(31,33)7)18-20-38(8)32(28)14-16-34(38)40-36(4,5)6/h21-22,25-28,31-34H,9-20H2,1-8H3/t25-,26-,27-,28-,31+,32+,33+,34+,37+,38+/m1/s1.
What are the key properties of (4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene?
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene has a molecular weight of 546.88 g/mol, XLogP of 9.77, 2 rotatable bonds, 0 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-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene is sourced from PubChem (CID 101175565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).