[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone

C35H49NO7 — CID 3555338

About [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone

[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone (PubChem CID 3555338) has the molecular formula C35H49NO7 and a molecular weight of 595.78 g/mol. Its IUPAC name is [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone.

Molecular Properties

• Compound Name: [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone
• PubChem CID: 3555338
• Molecular Formula: C35H49NO7
• Molecular Weight: 595.78 g/mol
• Exact Mass: 595.35
• IUPAC Name: [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccco4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC1CCCO1
• InChI: InChI=1S/C35H49NO7/c1-31-10-7-23(38)17-33(31)13-14-35(26(18-33)30(40)27-6-4-16-43-27)28(31)8-11-32(2)29(35)9-12-34(32,41)22-36(19-24(39)21-37)20-25-5-3-15-42-25/h4,6,13-14,16,18,23-25,28-29,37-39,41H,3,5,7-12,15,17,19-22H2,1-2H3
• InChIKey: HDQXHXSPXGFZKS-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.78
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone?

The IUPAC name of [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone (CID 3555338) is [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone.

What is the SMILES notation for [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone?

The canonical SMILES for [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccco4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC1CCCO1.

What is the InChIKey of [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone?

The InChIKey is HDQXHXSPXGFZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO7/c1-31-10-7-23(38)17-33(31)13-14-35(26(18-33)30(40)27-6-4-16-43-27)28(31)8-11-32(2)29(35)9-12-34(32,41)22-36(19-24(39)21-37)20-25-5-3-15-42-25/h4,6,13-14,16,18,23-25,28-29,37-39,41H,3,5,7-12,15,17,19-22H2,1-2H3.

What are the key properties of [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone?

[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone has a molecular weight of 595.78 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone is sourced from PubChem (CID 3555338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).