4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate

C38H44O8 — CID 123851264

About 4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate

4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate (PubChem CID 123851264) has the molecular formula C38H44O8 and a molecular weight of 628.76 g/mol. Its IUPAC name is 4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate.

Molecular Properties

• Compound Name: 4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate
• PubChem CID: 123851264
• Molecular Formula: C38H44O8
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.30
• IUPAC Name: 4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate
• SMILES: C=C(C)C1CC[C@]2(C)C[C@H]1c1c(O)c3c(c(CC=C(C)C)c1O2)O[C@]12C(=CC4CC1C(C)(C)OC2(C=CC(C)OC=O)C4=O)C3=O
• InChI: InChI=1S/C38H44O8/c1-19(2)9-10-24-32-28(25-17-36(8,44-32)13-12-23(25)20(3)4)31(41)29-30(40)26-15-22-16-27-35(6,7)46-37(34(22)42,14-11-21(5)43-18-39)38(26,27)45-33(24)29/h9,11,14-15,18,21-23,25,27,41H,3,10,12-13,16-17H2,1-2,4-8H3/t21?,22?,23?,25-,27?,36-,37?,38-/m1/s1
• InChIKey: XTMOYKJZVWYKPJ-IIIUNIONSA-N
• XLogP: 6.64
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate?

The IUPAC name of 4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate (CID 123851264) is 4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate.

What is the SMILES notation for 4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate?

The canonical SMILES for 4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate is C=C(C)C1CC[C@]2(C)C[C@H]1c1c(O)c3c(c(CC=C(C)C)c1O2)O[C@]12C(=CC4CC1C(C)(C)OC2(C=CC(C)OC=O)C4=O)C3=O.

What is the InChIKey of 4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate?

The InChIKey is XTMOYKJZVWYKPJ-IIIUNIONSA-N. The full InChI is InChI=1S/C38H44O8/c1-19(2)9-10-24-32-28(25-17-36(8,44-32)13-12-23(25)20(3)4)31(41)29-30(40)26-15-22-16-27-35(6,7)46-37(34(22)42,14-11-21(5)43-18-39)38(26,27)45-33(24)29/h9,11,14-15,18,21-23,25,27,41H,3,10,12-13,16-17H2,1-2,4-8H3/t21?,22?,23?,25-,27?,36-,37?,38-/m1/s1.

What are the key properties of 4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate?

4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate has a molecular weight of 628.76 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,8R,12R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]but-3-en-2-yl formate is sourced from PubChem (CID 123851264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).