1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone

C45H71NO12 — CID 91026554

About 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone

1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone (PubChem CID 91026554) has the molecular formula C45H71NO12 and a molecular weight of 818.06 g/mol. Its IUPAC name is 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone
• PubChem CID: 91026554
• Molecular Formula: C45H71NO12
• Molecular Weight: 818.06 g/mol
• Exact Mass: 817.50
• IUPAC Name: 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone
• SMILES: C=CCC1=CC(C)CC(C)CCC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C45H71NO12/c1-10-13-32-21-27(3)20-26(2)15-18-37(54-7)41-39(56-9)23-29(5)45(53,58-41)42(50)43(51)46-19-12-11-14-33(46)44(52)57-40(30(6)35(48)25-36(32)49)28(4)22-31-16-17-34(47)38(24-31)55-8/h10,21-22,26-27,29-31,33-35,37-41,47-48,53H,1,11-20,23-25H2,2-9H3
• InChIKey: CQRFMAXIBYLEPD-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.06
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone?

The IUPAC name of 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone (CID 91026554) is 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone.

What is the SMILES notation for 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone?

The canonical SMILES for 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone is C=CCC1=CC(C)CC(C)CCC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone?

The InChIKey is CQRFMAXIBYLEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H71NO12/c1-10-13-32-21-27(3)20-26(2)15-18-37(54-7)41-39(56-9)23-29(5)45(53,58-41)42(50)43(51)46-19-12-11-14-33(46)44(52)57-40(30(6)35(48)25-36(32)49)28(4)22-31-16-17-34(47)38(24-31)55-8/h10,21-22,26-27,29-31,33-35,37-41,47-48,53H,1,11-20,23-25H2,2-9H3.

What are the key properties of 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone?

1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone has a molecular weight of 818.06 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone is sourced from PubChem (CID 91026554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).