(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

C39H48O10 — CID 121439900

IUPAC(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESCC1=C[C@@H]2[C@H]3[C@H](C(C)=C4[C@H]5OC(=O)[C@@H](C)[C@@H]5CC[C@](C)(O)[C@@H]43)[C@@]13[C@@H]2[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@@H]13.O=C(O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C30H40O6.C9H8O4/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3;1-5,10-11H,(H,12,13)/b;4-2+/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+;/m0./s1
InChIKeyLUFGQOACCYNGGB-QHCBJPAWSA-N
MW676.80 g/mol
LogP5.00
Rot. Bonds2

About (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (PubChem CID 121439900) has the molecular formula C39H48O10 and a molecular weight of 676.80 g/mol. Its IUPAC name is (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
PubChem CID121439900
Molecular FormulaC39H48O10
Molecular Weight676.80 g/mol
Exact Mass676.32
IUPAC Name(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESCC1=C[C@@H]2[C@H]3[C@H](C(C)=C4[C@H]5OC(=O)[C@@H](C)[C@@H]5CC[C@](C)(O)[C@@H]43)[C@@]13[C@@H]2[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@@H]13.O=C(O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C30H40O6.C9H8O4/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3;1-5,10-11H,(H,12,13)/b;4-2+/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+;/m0./s1
InChIKeyLUFGQOACCYNGGB-QHCBJPAWSA-N
XLogP5.00
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.80
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (CID 121439900) is (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is CC1=C[C@@H]2[C@H]3[C@H](C(C)=C4[C@H]5OC(=O)[C@@H](C)[C@@H]5CC[C@](C)(O)[C@@H]43)[C@@]13[C@@H]2[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@@H]13.O=C(O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The InChIKey is LUFGQOACCYNGGB-QHCBJPAWSA-N. The full InChI is InChI=1S/C30H40O6.C9H8O4/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3;1-5,10-11H,(H,12,13)/b;4-2+/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+;/m0./s1.
What are the key properties of (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid has a molecular weight of 676.80 g/mol, XLogP of 5.00, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 121439900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).