methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate

About methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate

methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate (PubChem CID 118100052) has the molecular formula C32H45NO6 and a molecular weight of 539.71 g/mol. Its IUPAC name is methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate.

Molecular Properties

Compound Name	methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate
PubChem CID	118100052
Molecular Formula	C32H45NO6
Molecular Weight	539.71 g/mol
Exact Mass	539.32
IUPAC Name	methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate
SMILES	COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@]4(C)[C@@H](CC[C@@]3(C)[C@]1(C)CC2)C(C)(C)C(=O)[C@]1(C(N)=O)O[C@@H]14
InChI	InChI=1S/C32H45NO6/c1-26(2)11-13-31(25(37)38-8)14-12-29(6)21(17(31)16-26)18(34)15-20-28(29,5)10-9-19-27(3,4)22(35)32(24(33)36)23(39-32)30(19,20)7/h15,17,19,21,23H,9-14,16H2,1-8H3,(H2,33,36)/t17-,19-,21-,23+,28+,29+,30-,31-,32-/m0/s1
InChIKey	IFZMTFXQBBKACA-SNMNGPBQSA-N
XLogP	4.55
TPSA	116.06 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate?

The IUPAC name of methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate (CID 118100052) is methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate.

What is the SMILES notation for methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate?

The canonical SMILES for methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@]4(C)[C@@H](CC[C@@]3(C)[C@]1(C)CC2)C(C)(C)C(=O)[C@]1(C(N)=O)O[C@@H]14.

What is the InChIKey of methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate?

The InChIKey is IFZMTFXQBBKACA-SNMNGPBQSA-N. The full InChI is InChI=1S/C32H45NO6/c1-26(2)11-13-31(25(37)38-8)14-12-29(6)21(17(31)16-26)18(34)15-20-28(29,5)10-9-19-27(3,4)22(35)32(24(33)36)23(39-32)30(19,20)7/h15,17,19,21,23H,9-14,16H2,1-8H3,(H2,33,36)/t17-,19-,21-,23+,28+,29+,30-,31-,32-/m0/s1.

What are the key properties of methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate?

methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate has a molecular weight of 539.71 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate is sourced from PubChem (CID 118100052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).