N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide

About N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide

N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide (PubChem CID 11040383) has the molecular formula C64H87NO7S and a molecular weight of 1014.47 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide.

Molecular Properties

Compound Name	N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide
PubChem CID	11040383
Molecular Formula	C64H87NO7S
Molecular Weight	1014.47 g/mol
Exact Mass	1013.62
IUPAC Name	N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide
SMILES	CCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NS(=O)(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCCC)C2
InChI	InChI=1S/C64H87NO7S/c1-16-19-27-69-57-43-30-45-36-52(62(7,8)9)38-47(58(45)70-28-20-17-2)32-49-40-54(64(13,14)15)41-50(60(49)72-42-56(66)65-73(67,68)55-25-23-22-24-26-55)33-48-39-53(63(10,11)12)37-46(59(48)71-29-21-18-3)31-44(57)35-51(34-43)61(4,5)6/h22-26,34-41H,16-21,27-33,42H2,1-15H3,(H,65,66)
InChIKey	NSHRNCXWKJKZQP-UHFFFAOYSA-N
XLogP	14.97
TPSA	100.16 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	17
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.47
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide?

The IUPAC name of N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide (CID 11040383) is N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide.

What is the SMILES notation for N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide?

The canonical SMILES for N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide is CCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NS(=O)(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCCC)C2.

What is the InChIKey of N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide?

The InChIKey is NSHRNCXWKJKZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H87NO7S/c1-16-19-27-69-57-43-30-45-36-52(62(7,8)9)38-47(58(45)70-28-20-17-2)32-49-40-54(64(13,14)15)41-50(60(49)72-42-56(66)65-73(67,68)55-25-23-22-24-26-55)33-48-39-53(63(10,11)12)37-46(59(48)71-29-21-18-3)31-44(57)35-51(34-43)61(4,5)6/h22-26,34-41H,16-21,27-33,42H2,1-15H3,(H,65,66).

What are the key properties of N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide?

N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide has a molecular weight of 1014.47 g/mol, XLogP of 14.97, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-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]acetamide is sourced from PubChem (CID 11040383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).