12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione

C29H38O6 — CID 163053163

IUPAC12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione
SMILESCC1=CC2C3C4C(=CC3C13C1OC(=O)C(C)C1CCC(C)(O)C23)C1OC(=O)C(C)C1CCC4(C)O
InChIInChI=1S/C29H38O6/c1-12-10-17-20-19(11-18-21(20)27(4,32)8-6-15-13(2)25(30)34-22(15)18)29(12)23(17)28(5,33)9-7-16-14(3)26(31)35-24(16)29/h10-11,13-17,19-24,32-33H,6-9H2,1-5H3
InChIKeyMKGMIRMCPNPOAA-UHFFFAOYSA-N
MW482.62 g/mol
LogP3.41
Rot. Bonds

About 12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione

12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione (PubChem CID 163053163) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is 12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione.

Molecular Properties

Compound Name12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione
PubChem CID163053163
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione
SMILESCC1=CC2C3C4C(=CC3C13C1OC(=O)C(C)C1CCC(C)(O)C23)C1OC(=O)C(C)C1CCC4(C)O
InChIInChI=1S/C29H38O6/c1-12-10-17-20-19(11-18-21(20)27(4,32)8-6-15-13(2)25(30)34-22(15)18)29(12)23(17)28(5,33)9-7-16-14(3)26(31)35-24(16)29/h10-11,13-17,19-24,32-33H,6-9H2,1-5H3
InChIKeyMKGMIRMCPNPOAA-UHFFFAOYSA-N
XLogP3.41
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione?
The IUPAC name of 12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione (CID 163053163) is 12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione.
What is the SMILES notation for 12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione?
The canonical SMILES for 12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione is CC1=CC2C3C4C(=CC3C13C1OC(=O)C(C)C1CCC(C)(O)C23)C1OC(=O)C(C)C1CCC4(C)O.
What is the InChIKey of 12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione?
The InChIKey is MKGMIRMCPNPOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O6/c1-12-10-17-20-19(11-18-21(20)27(4,32)8-6-15-13(2)25(30)34-22(15)18)29(12)23(17)28(5,33)9-7-16-14(3)26(31)35-24(16)29/h10-11,13-17,19-24,32-33H,6-9H2,1-5H3.
What are the key properties of 12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione?
12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione has a molecular weight of 482.62 g/mol, XLogP of 3.41, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,17-dihydroxy-8,12,17,21,25-pentamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione is sourced from PubChem (CID 163053163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).