tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate

C60H86N2O8 — CID 102037422

About tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate (PubChem CID 102037422) has the molecular formula C60H86N2O8 and a molecular weight of 963.35 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate
• PubChem CID: 102037422
• Molecular Formula: C60H86N2O8
• Molecular Weight: 963.35 g/mol
• Exact Mass: 962.64
• IUPAC Name: tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate
• SMILES: C[C@H](COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC[C@@H](C)NC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1O)C2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C60H86N2O8/c1-35(61-53(65)69-59(15,16)17)33-67-51-41-21-37-25-45(55(3,4)5)27-39(49(37)63)23-43-31-48(58(12,13)14)32-44(52(43)68-34-36(2)62-54(66)70-60(18,19)20)24-40-28-46(56(6,7)8)26-38(50(40)64)22-42(51)30-47(29-41)57(9,10)11/h25-32,35-36,63-64H,21-24,33-34H2,1-20H3,(H,61,65)(H,62,66)/t35-,36-/m1/s1
• InChIKey: MEQSYAAPLCPRRS-LQFQNGICSA-N
• XLogP: 13.55
• TPSA: 135.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.35
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate (CID 102037422) is tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate is C[C@H](COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC[C@@H](C)NC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1O)C2)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate?

The InChIKey is MEQSYAAPLCPRRS-LQFQNGICSA-N. The full InChI is InChI=1S/C60H86N2O8/c1-35(61-53(65)69-59(15,16)17)33-67-51-41-21-37-25-45(55(3,4)5)27-39(49(37)63)23-43-31-48(58(12,13)14)32-44(52(43)68-34-36(2)62-54(66)70-60(18,19)20)24-40-28-46(56(6,7)8)26-38(50(40)64)22-42(51)30-47(29-41)57(9,10)11/h25-32,35-36,63-64H,21-24,33-34H2,1-20H3,(H,61,65)(H,62,66)/t35-,36-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate has a molecular weight of 963.35 g/mol, XLogP of 13.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate is sourced from PubChem (CID 102037422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).