(7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene

C38H50O2 — CID 101175562

IUPAC(7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene
SMILESCC(C)(C)O[C@H]1CC[C@H]2[C@@H]3C=Cc4cc5ccc6c(c5cc4[C@@H]3C=C[C@]12C)CC[C@]1(C)[C@@H](OC(C)(C)C)CC[C@@H]61
InChIInChI=1S/C38H50O2/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/h9-12,17,19,21-22,25,27,31-34H,13-16,18,20H2,1-8H3/t25-,27-,31+,32+,33+,34+,37+,38+/m1/s1
InChIKeyAFDVUEOYVQPRSO-PPHPCVJKSA-N
MW538.82 g/mol
LogP9.75
Rot. Bonds2

About (7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene

(7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene (PubChem CID 101175562) has the molecular formula C38H50O2 and a molecular weight of 538.82 g/mol. Its IUPAC name is (7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene.

Molecular Properties

Compound Name(7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene
PubChem CID101175562
Molecular FormulaC38H50O2
Molecular Weight538.82 g/mol
Exact Mass538.38
IUPAC Name(7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene
SMILESCC(C)(C)O[C@H]1CC[C@H]2[C@@H]3C=Cc4cc5ccc6c(c5cc4[C@@H]3C=C[C@]12C)CC[C@]1(C)[C@@H](OC(C)(C)C)CC[C@@H]61
InChIInChI=1S/C38H50O2/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/h9-12,17,19,21-22,25,27,31-34H,13-16,18,20H2,1-8H3/t25-,27-,31+,32+,33+,34+,37+,38+/m1/s1
InChIKeyAFDVUEOYVQPRSO-PPHPCVJKSA-N
XLogP9.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene with MolForge

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Related Compounds

(4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene
CID 101175552
(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
23-[(2-Methylpropan-2-yl)oxy]hexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,13,15,17,19,21-decaene
CID 24884894
2-methoxy-2,3-dihydro-1H-cyclopenta[l]phenanthrene
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(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 121289576
17-[3-[1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
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(7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;(7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadecyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
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CID 157865678
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CID 170213843
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CID 129753050
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Frequently Asked Questions

What is the IUPAC name of (7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene?
The IUPAC name of (7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene (CID 101175562) is (7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene.
What is the SMILES notation for (7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene?
The canonical SMILES for (7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene is CC(C)(C)O[C@H]1CC[C@H]2[C@@H]3C=Cc4cc5ccc6c(c5cc4[C@@H]3C=C[C@]12C)CC[C@]1(C)[C@@H](OC(C)(C)C)CC[C@@H]61.
What is the InChIKey of (7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene?
The InChIKey is AFDVUEOYVQPRSO-PPHPCVJKSA-N. The full InChI is InChI=1S/C38H50O2/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/h9-12,17,19,21-22,25,27,31-34H,13-16,18,20H2,1-8H3/t25-,27-,31+,32+,33+,34+,37+,38+/m1/s1.
What are the key properties of (7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene?
(7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene has a molecular weight of 538.82 g/mol, XLogP of 9.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,11S,20S,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),2,4(12),13,15,18,26-heptaene is sourced from PubChem (CID 101175562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).