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

C70H115NO11 — CID 174253213

IUPAC1-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
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)Oc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4[C@](C)(O)C(C)(C)C)C(C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C70H115NO11/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-59(72)78-50-55(51-79-60(73)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)80-61(74)45-52(3)46-62(75)81-56-40-39-54-47-58-68-41-42-70(77-8,57(48-68)67(7,76)66(4,5)6)65-69(68,63(54)64(56)82-65)43-44-71(58)49-53-37-38-53/h39-40,52-53,55,57-58,65,76H,9-38,41-51H2,1-8H3/t52?,57-,58?,65-,67+,68-,69+,70+/m1/s1
InChIKeySJDHECUJNFYMLS-AODABWSSSA-N
MW1146.69 g/mol
LogP15.99
Rot. Bonds42

About 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

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 (PubChem CID 174253213) has the molecular formula C70H115NO11 and a molecular weight of 1146.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID174253213
Molecular FormulaC70H115NO11
Molecular Weight1146.69 g/mol
Exact Mass1145.85
IUPAC Name1-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
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)Oc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4[C@](C)(O)C(C)(C)C)C(C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C70H115NO11/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-59(72)78-50-55(51-79-60(73)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)80-61(74)45-52(3)46-62(75)81-56-40-39-54-47-58-68-41-42-70(77-8,57(48-68)67(7,76)66(4,5)6)65-69(68,63(54)64(56)82-65)43-44-71(58)49-53-37-38-53/h39-40,52-53,55,57-58,65,76H,9-38,41-51H2,1-8H3/t52?,57-,58?,65-,67+,68-,69+,70+/m1/s1
InChIKeySJDHECUJNFYMLS-AODABWSSSA-N
XLogP15.99
TPSA147.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.69
LogP ≤ 515.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-[(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 with MolForge

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Related Compounds

[(1S,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-yl] 3,4-dihydroxybutyl carbonate
CID 118228783
(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,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
CID 118477786
(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,8R,16R,17R,18R)-7-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-17-methoxy-15-oxa-7-azahexacyclo[15.2.2.12,10.01,8.02,16.014,22]docosa-10(22),11,13-trien-13-ol
CID 162100810
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)Oc1ccc2c3c1O[C@H]1[C@]4(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-[(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?
The InChIKey is SJDHECUJNFYMLS-AODABWSSSA-N. The full InChI is InChI=1S/C70H115NO11/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-59(72)78-50-55(51-79-60(73)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)80-61(74)45-52(3)46-62(75)81-56-40-39-54-47-58-68-41-42-70(77-8,57(48-68)67(7,76)66(4,5)6)65-69(68,63(54)64(56)82-65)43-44-71(58)49-53-37-38-53/h39-40,52-53,55,57-58,65,76H,9-38,41-51H2,1-8H3/t52?,57-,58?,65-,67+,68-,69+,70+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1146.69 g/mol, XLogP of 15.99, 42 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174253213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).