[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone

C34H46O4 — CID 68545313

IUPAC[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone
SMILESCC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5CC(O)(C(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C34H46O4/c1-21-12-15-34(37-20-21)22(2)29-28(38-34)18-27-25-11-10-24-19-33(36,30(35)23-8-6-5-7-9-23)17-16-31(24,3)26(25)13-14-32(27,29)4/h5-10,21-22,25-29,36H,11-20H2,1-4H3/t21?,22-,25+,26-,27-,28-,29-,31-,32-,33?,34+/m0/s1
InChIKeySXKBFAKRPALKNN-CFTMFNFTSA-N
MW518.74 g/mol
LogP6.97
Rot. Bonds2

About [(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone

[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone (PubChem CID 68545313) has the molecular formula C34H46O4 and a molecular weight of 518.74 g/mol. Its IUPAC name is [(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone
PubChem CID68545313
Molecular FormulaC34H46O4
Molecular Weight518.74 g/mol
Exact Mass518.34
IUPAC Name[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone
SMILESCC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5CC(O)(C(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C34H46O4/c1-21-12-15-34(37-20-21)22(2)29-28(38-34)18-27-25-11-10-24-19-33(36,30(35)23-8-6-5-7-9-23)17-16-31(24,3)26(25)13-14-32(27,29)4/h5-10,21-22,25-29,36H,11-20H2,1-4H3/t21?,22-,25+,26-,27-,28-,29-,31-,32-,33?,34+/m0/s1
InChIKeySXKBFAKRPALKNN-CFTMFNFTSA-N
XLogP6.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone?
The IUPAC name of [(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone (CID 68545313) is [(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone?
The canonical SMILES for [(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone is CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5CC(O)(C(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of [(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone?
The InChIKey is SXKBFAKRPALKNN-CFTMFNFTSA-N. The full InChI is InChI=1S/C34H46O4/c1-21-12-15-34(37-20-21)22(2)29-28(38-34)18-27-25-11-10-24-19-33(36,30(35)23-8-6-5-7-9-23)17-16-31(24,3)26(25)13-14-32(27,29)4/h5-10,21-22,25-29,36H,11-20H2,1-4H3/t21?,22-,25+,26-,27-,28-,29-,31-,32-,33?,34+/m0/s1.
What are the key properties of [(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone?
[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone has a molecular weight of 518.74 g/mol, XLogP of 6.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone is sourced from PubChem (CID 68545313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).