[(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate

C63H99NO13 — CID 178009836

About [(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate

[(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate (PubChem CID 178009836) has the molecular formula C63H99NO13 and a molecular weight of 1078.48 g/mol. Its IUPAC name is [(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: [(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate
• PubChem CID: 178009836
• Molecular Formula: C63H99NO13
• Molecular Weight: 1078.48 g/mol
• Exact Mass: 1077.71
• IUPAC Name: [(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate
• SMILES: C=C1C[C@H](CC[C@@]23C[C@H]4OC5C(O2)[C@H]2OC(CC(=O)CC6[C@H](CCC)O[C@H](CC(O)CNC(=O)Oc7cc(C)c8c(c7)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O8)[C@@H]6OC)CC[C@@H]2O[C@H]5[C@H]4O3)O[C@H]1CC
• InChI: InChI=1S/C63H99NO13/c1-11-16-50-48(33-43(65)32-45-22-23-51-56(70-45)60-59-58(73-51)57-53(74-59)35-63(76-57,77-60)28-25-46-29-40(7)49(12-2)69-46)55(68-10)52(72-50)34-44(66)36-64-61(67)71-47-30-41(8)54-42(31-47)24-27-62(9,75-54)26-15-21-39(6)20-14-19-38(5)18-13-17-37(3)4/h30-31,37-39,44-46,48-53,55-60,66H,7,11-29,32-36H2,1-6,8-10H3,(H,64,67)/t38?,39?,44?,45?,46-,48?,49-,50-,51-,52+,53+,55+,56-,57-,58-,59?,60?,62+,63-/m0/s1
• InChIKey: WTXXZUWMOYETFH-CVYOSMIHSA-N
• XLogP: 11.78
• TPSA: 158.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.48
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate?

The IUPAC name of [(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate (CID 178009836) is [(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate.

What is the SMILES notation for [(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate?

The canonical SMILES for [(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate is C=C1C[C@H](CC[C@@]23C[C@H]4OC5C(O2)[C@H]2OC(CC(=O)CC6[C@H](CCC)O[C@H](CC(O)CNC(=O)Oc7cc(C)c8c(c7)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O8)[C@@H]6OC)CC[C@@H]2O[C@H]5[C@H]4O3)O[C@H]1CC.

What is the InChIKey of [(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate?

The InChIKey is WTXXZUWMOYETFH-CVYOSMIHSA-N. The full InChI is InChI=1S/C63H99NO13/c1-11-16-50-48(33-43(65)32-45-22-23-51-56(70-45)60-59-58(73-51)57-53(74-59)35-63(76-57,77-60)28-25-46-29-40(7)49(12-2)69-46)55(68-10)52(72-50)34-44(66)36-64-61(67)71-47-30-41(8)54-42(31-47)24-27-62(9,75-54)26-15-21-39(6)20-14-19-38(5)18-13-17-37(3)4/h30-31,37-39,44-46,48-53,55-60,66H,7,11-29,32-36H2,1-6,8-10H3,(H,64,67)/t38?,39?,44?,45?,46-,48?,49-,50-,51-,52+,53+,55+,56-,57-,58-,59?,60?,62+,63-/m0/s1.

What are the key properties of [(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate?

[(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate has a molecular weight of 1078.48 g/mol, XLogP of 11.78, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(2R,3R,5S)-4-[3-[(2S,7S,9R,10S,12S,14R)-12-[2-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]-3-methoxy-5-propyloxolan-2-yl]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 178009836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).