(1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione

C33H40O7 — CID 166639476

IUPAC(1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione
SMILESCc1cc(O)c(=O)cc2c1C[C@@H]1CC(C)(C)/C=C\C[C@@]3(C)Oc4cc(=O)c(O)cc(C)c4C[C@@H]3C[C@H](O)[C@]1(C)O2
InChIInChI=1S/C33H40O7/c1-18-10-24(34)26(36)15-28-22(18)12-20-14-30(38)33(6)21(17-31(3,4)8-7-9-32(20,5)39-28)13-23-19(2)11-25(35)27(37)16-29(23)40-33/h7-8,10-11,15-16,20-21,30,38H,9,12-14,17H2,1-6H3,(H,34,36)(H,35,37)/b8-7-/t20-,21-,30+,32-,33-/m1/s1
InChIKeyBWTQHPFSWXJOGP-PFOGLZIESA-N
MW548.68 g/mol
LogP4.88
Rot. Bonds

About (1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione

(1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione (PubChem CID 166639476) has the molecular formula C33H40O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is (1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione.

Molecular Properties

Compound Name(1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione
PubChem CID166639476
Molecular FormulaC33H40O7
Molecular Weight548.68 g/mol
Exact Mass548.28
IUPAC Name(1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione
SMILESCc1cc(O)c(=O)cc2c1C[C@@H]1CC(C)(C)/C=C\C[C@@]3(C)Oc4cc(=O)c(O)cc(C)c4C[C@@H]3C[C@H](O)[C@]1(C)O2
InChIInChI=1S/C33H40O7/c1-18-10-24(34)26(36)15-28-22(18)12-20-14-30(38)33(6)21(17-31(3,4)8-7-9-32(20,5)39-28)13-23-19(2)11-25(35)27(37)16-29(23)40-33/h7-8,10-11,15-16,20-21,30,38H,9,12-14,17H2,1-6H3,(H,34,36)(H,35,37)/b8-7-/t20-,21-,30+,32-,33-/m1/s1
InChIKeyBWTQHPFSWXJOGP-PFOGLZIESA-N
XLogP4.88
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione?
The IUPAC name of (1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione (CID 166639476) is (1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione.
What is the SMILES notation for (1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione?
The canonical SMILES for (1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione is Cc1cc(O)c(=O)cc2c1C[C@@H]1CC(C)(C)/C=C\C[C@@]3(C)Oc4cc(=O)c(O)cc(C)c4C[C@@H]3C[C@H](O)[C@]1(C)O2.
What is the InChIKey of (1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione?
The InChIKey is BWTQHPFSWXJOGP-PFOGLZIESA-N. The full InChI is InChI=1S/C33H40O7/c1-18-10-24(34)26(36)15-28-22(18)12-20-14-30(38)33(6)21(17-31(3,4)8-7-9-32(20,5)39-28)13-23-19(2)11-25(35)27(37)16-29(23)40-33/h7-8,10-11,15-16,20-21,30,38H,9,12-14,17H2,1-6H3,(H,34,36)(H,35,37)/b8-7-/t20-,21-,30+,32-,33-/m1/s1.
What are the key properties of (1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione?
(1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione has a molecular weight of 548.68 g/mol, XLogP of 4.88, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,14S,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione is sourced from PubChem (CID 166639476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).