(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane

C47H48O6 — CID 160891822

IUPAC(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane
SMILESC.C=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIInChI=1S/C46H44O6.CH4/c1-30(2)43-27-32(4)44-38(41(43)50-46(51-43,52-44)37-23-15-8-16-24-37)26-33(28-42(48)39(44)25-31(3)40(42)47)29-49-45(34-17-9-5-10-18-34,35-19-11-6-12-20-35)36-21-13-7-14-22-36;/h5-26,32,38-39,41,48H,1,27-29H2,2-4H3;1H4/t32-,38+,39-,41-,42-,43-,44-,46?;/m1./s1
InChIKeySOJHBKLKYCKRDE-MIBHCYLVSA-N
MW708.90 g/mol
LogP8.80
Rot. Bonds8

About (1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane

(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane (PubChem CID 160891822) has the molecular formula C47H48O6 and a molecular weight of 708.90 g/mol. Its IUPAC name is (1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane.

Molecular Properties

Compound Name(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane
PubChem CID160891822
Molecular FormulaC47H48O6
Molecular Weight708.90 g/mol
Exact Mass708.35
IUPAC Name(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane
SMILESC.C=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIInChI=1S/C46H44O6.CH4/c1-30(2)43-27-32(4)44-38(41(43)50-46(51-43,52-44)37-23-15-8-16-24-37)26-33(28-42(48)39(44)25-31(3)40(42)47)29-49-45(34-17-9-5-10-18-34,35-19-11-6-12-20-35)36-21-13-7-14-22-36;/h5-26,32,38-39,41,48H,1,27-29H2,2-4H3;1H4/t32-,38+,39-,41-,42-,43-,44-,46?;/m1./s1
InChIKeySOJHBKLKYCKRDE-MIBHCYLVSA-N
XLogP8.80
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.90
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane?
The IUPAC name of (1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane (CID 160891822) is (1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane.
What is the SMILES notation for (1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane?
The canonical SMILES for (1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane is C.C=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2.
What is the InChIKey of (1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane?
The InChIKey is SOJHBKLKYCKRDE-MIBHCYLVSA-N. The full InChI is InChI=1S/C46H44O6.CH4/c1-30(2)43-27-32(4)44-38(41(43)50-46(51-43,52-44)37-23-15-8-16-24-37)26-33(28-42(48)39(44)25-31(3)40(42)47)29-49-45(34-17-9-5-10-18-34,35-19-11-6-12-20-35)36-21-13-7-14-22-36;/h5-26,32,38-39,41,48H,1,27-29H2,2-4H3;1H4/t32-,38+,39-,41-,42-,43-,44-,46?;/m1./s1.
What are the key properties of (1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane?
(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane has a molecular weight of 708.90 g/mol, XLogP of 8.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-8-(trityloxymethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one;methane is sourced from PubChem (CID 160891822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).