prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate

C35H50N2O3 — CID 118736969

About prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate

prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate (PubChem CID 118736969) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate
• PubChem CID: 118736969
• Molecular Formula: C35H50N2O3
• Molecular Weight: 546.80 g/mol
• Exact Mass: 546.38
• IUPAC Name: prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate
• SMILES: C=CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)Cc5nccnc5[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C35H50N2O3/c1-8-19-40-30(39)35-14-11-23(22(2)3)28(35)24-9-10-27-31(4)20-25-29(37-18-17-36-25)32(5,21-38)26(31)12-13-34(27,7)33(24,6)15-16-35/h8,17-18,23-24,26-28,38H,1-2,9-16,19-21H2,3-7H3/t23-,24+,26+,27+,28+,31-,32-,33+,34+,35-/m0/s1
• InChIKey: JEZHBLKRCKVAMN-XFOJIJMDSA-N
• XLogP: 6.85
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.80
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate?

The IUPAC name of prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate (CID 118736969) is prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate.

What is the SMILES notation for prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate?

The canonical SMILES for prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate is C=CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)Cc5nccnc5[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate?

The InChIKey is JEZHBLKRCKVAMN-XFOJIJMDSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-8-19-40-30(39)35-14-11-23(22(2)3)28(35)24-9-10-27-31(4)20-25-29(37-18-17-36-25)32(5,21-38)26(31)12-13-34(27,7)33(24,6)15-16-35/h8,17-18,23-24,26-28,38H,1-2,9-16,19-21H2,3-7H3/t23-,24+,26+,27+,28+,31-,32-,33+,34+,35-/m0/s1.

What are the key properties of prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate?

prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate has a molecular weight of 546.80 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(hydroxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carboxylate is sourced from PubChem (CID 118736969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).