1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate

C71H115NO14 — CID 140902060

IUPAC1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)OC(C)OC(=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/C71H115NO14/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-59(73)80-50-55(51-81-60(74)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)84-62(76)42-41-61(75)82-52(3)83-66(77)85-56-40-39-54-47-58-69-43-44-71(79-8,57(48-69)68(7,78)67(4,5)6)65-70(69,63(54)64(56)86-65)45-46-72(58)49-53-37-38-53/h39-40,52-53,55,57-58,65,78H,9-38,41-51H2,1-8H3/t52?,57-,58?,65-,68+,69-,70+,71?/m1/s1
InChIKeyBYNBLZFXICKLPO-JZETWLKYSA-N
MW1206.69 g/mol
LogP15.85
Rot. Bonds43

About 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate

1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate (PubChem CID 140902060) has the molecular formula C71H115NO14 and a molecular weight of 1206.69 g/mol. Its IUPAC name is 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate.

Molecular Properties

Compound Name1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate
PubChem CID140902060
Molecular FormulaC71H115NO14
Molecular Weight1206.69 g/mol
Exact Mass1205.83
IUPAC Name1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)OC(C)OC(=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/C71H115NO14/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-59(73)80-50-55(51-81-60(74)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)84-62(76)42-41-61(75)82-52(3)83-66(77)85-56-40-39-54-47-58-69-43-44-71(79-8,57(48-69)68(7,78)67(4,5)6)65-70(69,63(54)64(56)86-65)45-46-72(58)49-53-37-38-53/h39-40,52-53,55,57-58,65,78H,9-38,41-51H2,1-8H3/t52?,57-,58?,65-,68+,69-,70+,71?/m1/s1
InChIKeyBYNBLZFXICKLPO-JZETWLKYSA-N
XLogP15.85
TPSA182.66 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds43
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.69
LogP ≤ 515.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate 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,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
[(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
1-O-[(1S,2S,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate
CID 174256465
1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate
CID 166927525
(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,15R,16R)-16-[(2R)-1-cyclopentyl-2-hydroxypropan-2-yl]-5-(cyclopropylmethyl)-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 71624552
(2S)-2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-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 13324137

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate?
The IUPAC name of 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate (CID 140902060) is 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate.
What is the SMILES notation for 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate?
The canonical SMILES for 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)OC(C)OC(=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-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate?
The InChIKey is BYNBLZFXICKLPO-JZETWLKYSA-N. The full InChI is InChI=1S/C71H115NO14/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-59(73)80-50-55(51-81-60(74)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)84-62(76)42-41-61(75)82-52(3)83-66(77)85-56-40-39-54-47-58-69-43-44-71(79-8,57(48-69)68(7,78)67(4,5)6)65-70(69,63(54)64(56)86-65)45-46-72(58)49-53-37-38-53/h39-40,52-53,55,57-58,65,78H,9-38,41-51H2,1-8H3/t52?,57-,58?,65-,68+,69-,70+,71?/m1/s1.
What are the key properties of 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate?
1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate has a molecular weight of 1206.69 g/mol, XLogP of 15.85, 43 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate is sourced from PubChem (CID 140902060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).