(1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione

C29H42O7 — CID 44580944

IUPAC(1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
SMILESCC1=C(O)C2=C(C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=O)C2O)[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C29H42O7/c1-13-8-9-20-17(5)24(31)19(7)29(36-20)22-21(25(32)18(6)26(33)28(22)35)27(34)23(30)16(4)12-15(3)11-14(2)10-13/h10,13,15-17,19-20,24,27,29,31-32,34H,8-9,11-12H2,1-7H3/b14-10+/t13-,15+,16-,17-,19+,20+,24-,27?,29+/m0/s1
InChIKeyXAUGKRCLURPCNV-RSBYCFOASA-N
MW502.65 g/mol
LogP4.03
Rot. Bonds

About (1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione

(1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione (PubChem CID 44580944) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is (1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione.

Molecular Properties

Compound Name(1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
PubChem CID44580944
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name(1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
SMILESCC1=C(O)C2=C(C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=O)C2O)[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C29H42O7/c1-13-8-9-20-17(5)24(31)19(7)29(36-20)22-21(25(32)18(6)26(33)28(22)35)27(34)23(30)16(4)12-15(3)11-14(2)10-13/h10,13,15-17,19-20,24,27,29,31-32,34H,8-9,11-12H2,1-7H3/b14-10+/t13-,15+,16-,17-,19+,20+,24-,27?,29+/m0/s1
InChIKeyXAUGKRCLURPCNV-RSBYCFOASA-N
XLogP4.03
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione?
The IUPAC name of (1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione (CID 44580944) is (1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione.
What is the SMILES notation for (1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione?
The canonical SMILES for (1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione is CC1=C(O)C2=C(C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=O)C2O)[C@H](C)[C@H](O)[C@H]1C.
What is the InChIKey of (1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione?
The InChIKey is XAUGKRCLURPCNV-RSBYCFOASA-N. The full InChI is InChI=1S/C29H42O7/c1-13-8-9-20-17(5)24(31)19(7)29(36-20)22-21(25(32)18(6)26(33)28(22)35)27(34)23(30)16(4)12-15(3)11-14(2)10-13/h10,13,15-17,19-20,24,27,29,31-32,34H,8-9,11-12H2,1-7H3/b14-10+/t13-,15+,16-,17-,19+,20+,24-,27?,29+/m0/s1.
What are the key properties of (1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione?
(1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione has a molecular weight of 502.65 g/mol, XLogP of 4.03, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione is sourced from PubChem (CID 44580944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).