1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate

C74H121NO13 — CID 162423359

IUPAC1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)OCCCC(=O)Oc1ccc2c3c1O[C@H]1C4(OC)CC[C@@]5(C[C@@H]4[C@](C)(O)C(C)(C)C)C(C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C74H121NO13/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-36-62(76)84-53-58(54-85-63(77)37-34-32-30-28-26-24-22-20-18-16-14-12-10-2)86-66(80)49-55(3)48-65(79)83-47-35-38-64(78)87-59-42-41-57-50-61-72-43-44-74(82-8,60(51-72)71(7,81)70(4,5)6)69-73(72,67(57)68(59)88-69)45-46-75(61)52-56-39-40-56/h41-42,55-56,58,60-61,69,81H,9-40,43-54H2,1-8H3/t55?,60-,61?,69-,71+,72-,73+,74?/m1/s1
InChIKeyZHEPJJTZRHDNRP-KFNHFBCVSA-N
MW1232.78 g/mol
LogP16.31
Rot. Bonds46

About 1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate

1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate (PubChem CID 162423359) has the molecular formula C74H121NO13 and a molecular weight of 1232.78 g/mol. Its IUPAC name is 1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate.

Molecular Properties

Compound Name1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate
PubChem CID162423359
Molecular FormulaC74H121NO13
Molecular Weight1232.78 g/mol
Exact Mass1231.88
IUPAC Name1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)OCCCC(=O)Oc1ccc2c3c1O[C@H]1C4(OC)CC[C@@]5(C[C@@H]4[C@](C)(O)C(C)(C)C)C(C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C74H121NO13/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-36-62(76)84-53-58(54-85-63(77)37-34-32-30-28-26-24-22-20-18-16-14-12-10-2)86-66(80)49-55(3)48-65(79)83-47-35-38-64(78)87-59-42-41-57-50-61-72-43-44-74(82-8,60(51-72)71(7,81)70(4,5)6)69-73(72,67(57)68(59)88-69)45-46-75(61)52-56-39-40-56/h41-42,55-56,58,60-61,69,81H,9-40,43-54H2,1-8H3/t55?,60-,61?,69-,71+,72-,73+,74?/m1/s1
InChIKeyZHEPJJTZRHDNRP-KFNHFBCVSA-N
XLogP16.31
TPSA173.43 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.78
LogP ≤ 516.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate with MolForge

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Related Compounds

1-O-[(1S,2S,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate
CID 174253213
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] propyl carbonate
CID 10007824
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate
CID 158184424
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 126761287
(1S,2S,6R,14R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 135867691
(2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane
CID 161207515
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;2-(2-ethoxyethoxy)ethyl hydrogen carbonate
CID 67433671
(2S)-2-[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3,3-dimethylbutan-2-ol;(2S)-2-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 159096408
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;2,6-diaminohexanoic acid
CID 69032708
[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate
CID 89175889
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide
CID 90452749
[(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate
CID 53477356

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate?
The IUPAC name of 1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate (CID 162423359) is 1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate.
What is the SMILES notation for 1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate?
The canonical SMILES for 1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)OCCCC(=O)Oc1ccc2c3c1O[C@H]1C4(OC)CC[C@@]5(C[C@@H]4[C@](C)(O)C(C)(C)C)C(C2)N(CC2CC2)CC[C@]315.
What is the InChIKey of 1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate?
The InChIKey is ZHEPJJTZRHDNRP-KFNHFBCVSA-N. The full InChI is InChI=1S/C74H121NO13/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-36-62(76)84-53-58(54-85-63(77)37-34-32-30-28-26-24-22-20-18-16-14-12-10-2)86-66(80)49-55(3)48-65(79)83-47-35-38-64(78)87-59-42-41-57-50-61-72-43-44-74(82-8,60(51-72)71(7,81)70(4,5)6)69-73(72,67(57)68(59)88-69)45-46-75(61)52-56-39-40-56/h41-42,55-56,58,60-61,69,81H,9-40,43-54H2,1-8H3/t55?,60-,61?,69-,71+,72-,73+,74?/m1/s1.
What are the key properties of 1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate?
1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate has a molecular weight of 1232.78 g/mol, XLogP of 16.31, 46 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[[(1S,2S,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutyl] 5-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 3-methylpentanedioate is sourced from PubChem (CID 162423359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).