benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate

About benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate

benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate (PubChem CID 70798286) has the molecular formula C41H58O7 and a molecular weight of 662.91 g/mol. Its IUPAC name is benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate.

Molecular Properties

Compound Name	benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
PubChem CID	70798286
Molecular Formula	C41H58O7
Molecular Weight	662.91 g/mol
Exact Mass	662.42
IUPAC Name	benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
SMILES	CC(=O)OC1[C@H](OC(C)=O)C[C@@]23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)OCc3ccccc3)[C@@](C)([C@H](C)C(C)C)CC[C@]12C
InChI	InChI=1S/C41H58O7/c1-25(2)26(3)37(6)19-20-39(8)30-15-16-33-38(7)23-45-24-41(33,21-32(47-27(4)42)35(38)48-28(5)43)31(30)17-18-40(39,9)34(37)36(44)46-22-29-13-11-10-12-14-29/h10-14,17,25-26,30,32-35H,15-16,18-24H2,1-9H3/t26-,30+,32-,33+,34-,35?,37-,38+,39-,40+,41+/m1/s1
InChIKey	ZXMGVBKVDVHNOH-JAUVBRMHSA-N
XLogP	8.10
TPSA	88.13 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.91
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?

The IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate (CID 70798286) is benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate.

What is the SMILES notation for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?

The canonical SMILES for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate is CC(=O)OC1[C@H](OC(C)=O)C[C@@]23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)OCc3ccccc3)[C@@](C)([C@H](C)C(C)C)CC[C@]12C.

What is the InChIKey of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?

The InChIKey is ZXMGVBKVDVHNOH-JAUVBRMHSA-N. The full InChI is InChI=1S/C41H58O7/c1-25(2)26(3)37(6)19-20-39(8)30-15-16-33-38(7)23-45-24-41(33,21-32(47-27(4)42)35(38)48-28(5)43)31(30)17-18-40(39,9)34(37)36(44)46-22-29-13-11-10-12-14-29/h10-14,17,25-26,30,32-35H,15-16,18-24H2,1-9H3/t26-,30+,32-,33+,34-,35?,37-,38+,39-,40+,41+/m1/s1.

What are the key properties of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?

benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate has a molecular weight of 662.91 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate is sourced from PubChem (CID 70798286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).