tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate

C51H66N2O16 — CID 158442626

IUPACtert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate
SMILESCOc1cc2c(c(NC(=O)OC(C)(C)C)c1)C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@@H](O)CC=C2.COc1cc2c(c(NC(=O)OC(C)(C)C)c1)C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C27H35NO8.C24H31NO8/c1-16-10-8-12-20(29)23-21(34-27(5,6)35-23)13-9-11-17-14-18(32-7)15-19(22(17)24(30)33-16)28-25(31)36-26(2,3)4;1-14-8-6-10-18(26)21(28)19(27)11-7-9-15-12-16(31-5)13-17(20(15)22(29)32-14)25-23(30)33-24(2,3)4/h8-9,11-12,14-16,21,23H,10,13H2,1-7H3,(H,28,31);6-7,9-10,12-14,19,21,27-28H,8,11H2,1-5H3,(H,25,30)/b11-9?,12-8-;9-7?,10-6-/t16-,21-,23+;14-,19-,21+/m00/s1
InChIKeyHCZQPKHNTKXMBS-CIQQPLTCSA-N
MW963.09 g/mol
LogP8.28
Rot. Bonds4

About tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate

tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate (PubChem CID 158442626) has the molecular formula C51H66N2O16 and a molecular weight of 963.09 g/mol. Its IUPAC name is tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate
PubChem CID158442626
Molecular FormulaC51H66N2O16
Molecular Weight963.09 g/mol
Exact Mass962.44
IUPAC Nametert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate
SMILESCOc1cc2c(c(NC(=O)OC(C)(C)C)c1)C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@@H](O)CC=C2.COc1cc2c(c(NC(=O)OC(C)(C)C)c1)C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C27H35NO8.C24H31NO8/c1-16-10-8-12-20(29)23-21(34-27(5,6)35-23)13-9-11-17-14-18(32-7)15-19(22(17)24(30)33-16)28-25(31)36-26(2,3)4;1-14-8-6-10-18(26)21(28)19(27)11-7-9-15-12-16(31-5)13-17(20(15)22(29)32-14)25-23(30)33-24(2,3)4/h8-9,11-12,14-16,21,23H,10,13H2,1-7H3,(H,28,31);6-7,9-10,12-14,19,21,27-28H,8,11H2,1-5H3,(H,25,30)/b11-9?,12-8-;9-7?,10-6-/t16-,21-,23+;14-,19-,21+/m00/s1
InChIKeyHCZQPKHNTKXMBS-CIQQPLTCSA-N
XLogP8.28
TPSA240.78 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.09
LogP ≤ 58.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate (CID 158442626) is tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate is COc1cc2c(c(NC(=O)OC(C)(C)C)c1)C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@@H](O)CC=C2.COc1cc2c(c(NC(=O)OC(C)(C)C)c1)C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1OC(C)(C)O[C@H]1CC=C2.
What is the InChIKey of tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate?
The InChIKey is HCZQPKHNTKXMBS-CIQQPLTCSA-N. The full InChI is InChI=1S/C27H35NO8.C24H31NO8/c1-16-10-8-12-20(29)23-21(34-27(5,6)35-23)13-9-11-17-14-18(32-7)15-19(22(17)24(30)33-16)28-25(31)36-26(2,3)4;1-14-8-6-10-18(26)21(28)19(27)11-7-9-15-12-16(31-5)13-17(20(15)22(29)32-14)25-23(30)33-24(2,3)4/h8-9,11-12,14-16,21,23H,10,13H2,1-7H3,(H,28,31);6-7,9-10,12-14,19,21,27-28H,8,11H2,1-5H3,(H,25,30)/b11-9?,12-8-;9-7?,10-6-/t16-,21-,23+;14-,19-,21+/m00/s1.
What are the key properties of tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate?
tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate has a molecular weight of 963.09 g/mol, XLogP of 8.28, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,6Z,9S,10S)-9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]carbamate;tert-butyl N-[(5S,9S,11Z,14S)-20-methoxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-18-yl]carbamate is sourced from PubChem (CID 158442626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).