[(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate

C29H45NO6 — CID 130235266

About [(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate

[(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate (PubChem CID 130235266) has the molecular formula C29H45NO6 and a molecular weight of 503.68 g/mol. Its IUPAC name is [(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate.

Molecular Properties

• Compound Name: [(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate
• PubChem CID: 130235266
• Molecular Formula: C29H45NO6
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.32
• IUPAC Name: [(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate
• SMILES: CCN(CC)C(=O)O[C@@H]1C(C)=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)[C@@H]1C(C)(C)C1(C)C[C@H]3C
• InChI: InChI=1S/C29H45NO6/c1-10-30(11-2)24(32)35-22-16(3)13-28-17(4)14-27(9)20(25(27,5)6)19(21(28)31)12-18-15-34-26(7,8)36-23(18)29(22,28)33/h12-13,17,19-23,31,33H,10-11,14-15H2,1-9H3/t17-,19+,20-,21?,22-,23-,27?,28+,29-/m1/s1
• InChIKey: KJPASZHYXOQMMP-ONWLTVAASA-N
• XLogP: 4.28
• TPSA: 88.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate?

The IUPAC name of [(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate (CID 130235266) is [(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate.

What is the SMILES notation for [(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate?

The canonical SMILES for [(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate is CCN(CC)C(=O)O[C@@H]1C(C)=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)[C@@H]1C(C)(C)C1(C)C[C@H]3C.

What is the InChIKey of [(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate?

The InChIKey is KJPASZHYXOQMMP-ONWLTVAASA-N. The full InChI is InChI=1S/C29H45NO6/c1-10-30(11-2)24(32)35-22-16(3)13-28-17(4)14-27(9)20(25(27,5)6)19(21(28)31)12-18-15-34-26(7,8)36-23(18)29(22,28)33/h12-13,17,19-23,31,33H,10-11,14-15H2,1-9H3/t17-,19+,20-,21?,22-,23-,27?,28+,29-/m1/s1.

What are the key properties of [(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate?

[(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate has a molecular weight of 503.68 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate is sourced from PubChem (CID 130235266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).