methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate

About methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate

methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate (PubChem CID 22213327) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate.

Molecular Properties

Compound Name	methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate
PubChem CID	22213327
Molecular Formula	C33H50O6
Molecular Weight	542.76 g/mol
Exact Mass	542.36
IUPAC Name	methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate
SMILES	COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@]4(O[C@@H]4C(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI	InChI=1S/C33H50O6/c1-19(34)38-22-11-12-30(6)20(27(22,2)3)10-13-31(7)24(30)23(35)25-33(39-25)21-18-29(5,26(36)37-9)15-14-28(21,4)16-17-32(31,33)8/h20-22,24-25H,10-18H2,1-9H3/t20-,21+,22-,24+,25+,28+,29+,30-,31+,32-,33+/m0/s1
InChIKey	VTVNJMPPLUGINH-PEPNUUNZSA-N
XLogP	6.28
TPSA	82.20 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.76
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate?

The IUPAC name of methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate (CID 22213327) is methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate.

What is the SMILES notation for methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate?

The canonical SMILES for methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate is COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@]4(O[C@@H]4C(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate?

The InChIKey is VTVNJMPPLUGINH-PEPNUUNZSA-N. The full InChI is InChI=1S/C33H50O6/c1-19(34)38-22-11-12-30(6)20(27(22,2)3)10-13-31(7)24(30)23(35)25-33(39-25)21-18-29(5,26(36)37-9)15-14-28(21,4)16-17-32(31,33)8/h20-22,24-25H,10-18H2,1-9H3/t20-,21+,22-,24+,25+,28+,29+,30-,31+,32-,33+/m0/s1.

What are the key properties of methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate?

methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate has a molecular weight of 542.76 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate is sourced from PubChem (CID 22213327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).