methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate

C31H46O3 — CID 11225104

IUPACmethyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate
SMILESCC[C@H](C)/C=C/[C@@H](C)[C@H]1CCC2c3ccc(cc3C(=O)OC)C[C@@H](O)CC/C(C)=C/CC[C@@]21C
InChIInChI=1S/C31H46O3/c1-7-21(2)10-12-23(4)28-16-17-29-26-15-13-24(20-27(26)30(33)34-6)19-25(32)14-11-22(3)9-8-18-31(28,29)5/h9-10,12-13,15,20-21,23,25,28-29,32H,7-8,11,14,16-19H2,1-6H3/b12-10+,22-9+/t21-,23+,25-,28+,29?,31+/m0/s1
InChIKeyBCZHPGRUNTYBSL-PNWFAAKISA-N
MW466.71 g/mol
LogP7.64
Rot. Bonds5

About methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate

methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate (PubChem CID 11225104) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate
PubChem CID11225104
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Namemethyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate
SMILESCC[C@H](C)/C=C/[C@@H](C)[C@H]1CCC2c3ccc(cc3C(=O)OC)C[C@@H](O)CC/C(C)=C/CC[C@@]21C
InChIInChI=1S/C31H46O3/c1-7-21(2)10-12-23(4)28-16-17-29-26-15-13-24(20-27(26)30(33)34-6)19-25(32)14-11-22(3)9-8-18-31(28,29)5/h9-10,12-13,15,20-21,23,25,28-29,32H,7-8,11,14,16-19H2,1-6H3/b12-10+,22-9+/t21-,23+,25-,28+,29?,31+/m0/s1
InChIKeyBCZHPGRUNTYBSL-PNWFAAKISA-N
XLogP7.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate?
The IUPAC name of methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate (CID 11225104) is methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate.
What is the SMILES notation for methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate?
The canonical SMILES for methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate is CC[C@H](C)/C=C/[C@@H](C)[C@H]1CCC2c3ccc(cc3C(=O)OC)C[C@@H](O)CC/C(C)=C/CC[C@@]21C.
What is the InChIKey of methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate?
The InChIKey is BCZHPGRUNTYBSL-PNWFAAKISA-N. The full InChI is InChI=1S/C31H46O3/c1-7-21(2)10-12-23(4)28-16-17-29-26-15-13-24(20-27(26)30(33)34-6)19-25(32)14-11-22(3)9-8-18-31(28,29)5/h9-10,12-13,15,20-21,23,25,28-29,32H,7-8,11,14,16-19H2,1-6H3/b12-10+,22-9+/t21-,23+,25-,28+,29?,31+/m0/s1.
What are the key properties of methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate?
methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate has a molecular weight of 466.71 g/mol, XLogP of 7.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate is sourced from PubChem (CID 11225104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).