methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate

C40H57NO4 — CID 118614491

About methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate

methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate (PubChem CID 118614491) has the molecular formula C40H57NO4 and a molecular weight of 615.90 g/mol. Its IUPAC name is methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate
• PubChem CID: 118614491
• Molecular Formula: C40H57NO4
• Molecular Weight: 615.90 g/mol
• Exact Mass: 615.43
• IUPAC Name: methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate
• SMILES: C=C(C)[C@@H]1CC[C@]2(N)C[C@@H]3OC(C)(C)O[C@H]4C[C@H]5C(C)(C)C(c6ccc(C(=O)OC)cc6)=CC[C@]5(C)[C@H]5CC[C@H]([C@@H]12)[C@]3(C)[C@]45C
• InChI: InChI=1S/C40H57NO4/c1-23(2)26-17-20-40(41)22-32-38(8)28(33(26)40)15-16-29-37(7)19-18-27(24-11-13-25(14-12-24)34(42)43-10)35(3,4)30(37)21-31(39(29,38)9)44-36(5,6)45-32/h11-14,18,26,28-33H,1,15-17,19-22,41H2,2-10H3/t26-,28+,29+,30-,31-,32-,33+,37+,38-,39-,40-/m0/s1
• InChIKey: TXETYDBYOBGJDM-NXIAGLFLSA-N
• XLogP: 8.58
• TPSA: 70.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.90
LogP ≤ 5	8.58
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 methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate?

The IUPAC name of methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate (CID 118614491) is methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate.

What is the SMILES notation for methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate?

The canonical SMILES for methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate is C=C(C)[C@@H]1CC[C@]2(N)C[C@@H]3OC(C)(C)O[C@H]4C[C@H]5C(C)(C)C(c6ccc(C(=O)OC)cc6)=CC[C@]5(C)[C@H]5CC[C@H]([C@@H]12)[C@]3(C)[C@]45C.

What is the InChIKey of methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate?

The InChIKey is TXETYDBYOBGJDM-NXIAGLFLSA-N. The full InChI is InChI=1S/C40H57NO4/c1-23(2)26-17-20-40(41)22-32-38(8)28(33(26)40)15-16-29-37(7)19-18-27(24-11-13-25(14-12-24)34(42)43-10)35(3,4)30(37)21-31(39(29,38)9)44-36(5,6)45-32/h11-14,18,26,28-33H,1,15-17,19-22,41H2,2-10H3/t26-,28+,29+,30-,31-,32-,33+,37+,38-,39-,40-/m0/s1.

What are the key properties of methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate?

methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate has a molecular weight of 615.90 g/mol, XLogP of 8.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,2R,3R,6S,8S,12S,14R,19S,20R,23R,24R)-6-amino-10,10,15,15,19,23,24-heptamethyl-3-prop-1-en-2-yl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl]benzoate is sourced from PubChem (CID 118614491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).