[(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate

C30H42O9 — CID 162907134

IUPAC[(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate
SMILESC=C(C)[C@]1(OC(=O)C=CC=CCCCCC)C[C@@H](C)[C@@]2(O)[C@H]([C@H]1O)[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]12
InChIInChI=1S/C30H42O9/c1-6-7-8-9-10-11-12-13-21(32)38-27(17(2)3)15-19(5)29(36)20-14-18(4)23(33)30(20,37)26(35)28(16-31)25(39-28)22(29)24(27)34/h10-14,19-20,22,24-26,31,34-37H,2,6-9,15-16H2,1,3-5H3/t19-,20+,22-,24-,25+,26-,27-,28+,29+,30-/m1/s1
InChIKeyYVVNYYRTWOFPMR-KMZGUYCISA-N
MW546.66 g/mol
LogP1.67
Rot. Bonds9

About [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate

[(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate (PubChem CID 162907134) has the molecular formula C30H42O9 and a molecular weight of 546.66 g/mol. Its IUPAC name is [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate.

Molecular Properties

Compound Name[(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate
PubChem CID162907134
Molecular FormulaC30H42O9
Molecular Weight546.66 g/mol
Exact Mass546.28
IUPAC Name[(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate
SMILESC=C(C)[C@]1(OC(=O)C=CC=CCCCCC)C[C@@H](C)[C@@]2(O)[C@H]([C@H]1O)[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]12
InChIInChI=1S/C30H42O9/c1-6-7-8-9-10-11-12-13-21(32)38-27(17(2)3)15-19(5)29(36)20-14-18(4)23(33)30(20,37)26(35)28(16-31)25(39-28)22(29)24(27)34/h10-14,19-20,22,24-26,31,34-37H,2,6-9,15-16H2,1,3-5H3/t19-,20+,22-,24-,25+,26-,27-,28+,29+,30-/m1/s1
InChIKeyYVVNYYRTWOFPMR-KMZGUYCISA-N
XLogP1.67
TPSA157.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate?
The IUPAC name of [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate (CID 162907134) is [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate.
What is the SMILES notation for [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate?
The canonical SMILES for [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate is C=C(C)[C@]1(OC(=O)C=CC=CCCCCC)C[C@@H](C)[C@@]2(O)[C@H]([C@H]1O)[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]12.
What is the InChIKey of [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate?
The InChIKey is YVVNYYRTWOFPMR-KMZGUYCISA-N. The full InChI is InChI=1S/C30H42O9/c1-6-7-8-9-10-11-12-13-21(32)38-27(17(2)3)15-19(5)29(36)20-14-18(4)23(33)30(20,37)26(35)28(16-31)25(39-28)22(29)24(27)34/h10-14,19-20,22,24-26,31,34-37H,2,6-9,15-16H2,1,3-5H3/t19-,20+,22-,24-,25+,26-,27-,28+,29+,30-/m1/s1.
What are the key properties of [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate?
[(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate has a molecular weight of 546.66 g/mol, XLogP of 1.67, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate is sourced from PubChem (CID 162907134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).