N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide

C74H96N2O10 — CID 154965529

IUPACN-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide
SMILESCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)NC(=O)CCCCCCCCCCCNC(=O)C1CCC(C)CC1
InChIInChI=1S/C74H96N2O10/c1-3-66(80-50-59-33-19-12-20-34-59)69(81-51-60-35-21-13-22-36-60)65(76-68(77)43-29-9-7-5-4-6-8-10-30-48-75-73(78)64-46-44-57(2)45-47-64)55-85-74-72(84-54-63-41-27-16-28-42-63)71(83-53-62-39-25-15-26-40-62)70(82-52-61-37-23-14-24-38-61)67(86-74)56-79-49-58-31-17-11-18-32-58/h11-28,31-42,57,64-67,69-72,74H,3-10,29-30,43-56H2,1-2H3,(H,75,78)(H,76,77)/t57?,64?,65-,66+,67?,69-,70?,71?,72?,74?/m0/s1
InChIKeyKOIBLTQERNLKAP-ZASZTCCSSA-N
MW1173.59 g/mol
LogP14.61
Rot. Bonds39

About N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide

N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide (PubChem CID 154965529) has the molecular formula C74H96N2O10 and a molecular weight of 1173.59 g/mol. Its IUPAC name is N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide
PubChem CID154965529
Molecular FormulaC74H96N2O10
Molecular Weight1173.59 g/mol
Exact Mass1172.71
IUPAC NameN-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide
SMILESCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)NC(=O)CCCCCCCCCCCNC(=O)C1CCC(C)CC1
InChIInChI=1S/C74H96N2O10/c1-3-66(80-50-59-33-19-12-20-34-59)69(81-51-60-35-21-13-22-36-60)65(76-68(77)43-29-9-7-5-4-6-8-10-30-48-75-73(78)64-46-44-57(2)45-47-64)55-85-74-72(84-54-63-41-27-16-28-42-63)71(83-53-62-39-25-15-26-40-62)70(82-52-61-37-23-14-24-38-61)67(86-74)56-79-49-58-31-17-11-18-32-58/h11-28,31-42,57,64-67,69-72,74H,3-10,29-30,43-56H2,1-2H3,(H,75,78)(H,76,77)/t57?,64?,65-,66+,67?,69-,70?,71?,72?,74?/m0/s1
InChIKeyKOIBLTQERNLKAP-ZASZTCCSSA-N
XLogP14.61
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.59
LogP ≤ 514.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]carbamate
CID 146709881
benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate
CID 130468250
N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide
CID 139250682
(2R,3S,4R,5S)-N-hexyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 15371070
N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide
CID 130468157
N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide
CID 87208189
butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate
CID 130468249
butyl N-[10-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-10-oxodecyl]carbamate
CID 130468188
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide
CID 134389487
N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide
CID 123296744
N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide
CID 123437419
N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
CID 163299917

Frequently Asked Questions

What is the IUPAC name of N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide (CID 154965529) is N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide is CC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)NC(=O)CCCCCCCCCCCNC(=O)C1CCC(C)CC1.
What is the InChIKey of N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is KOIBLTQERNLKAP-ZASZTCCSSA-N. The full InChI is InChI=1S/C74H96N2O10/c1-3-66(80-50-59-33-19-12-20-34-59)69(81-51-60-35-21-13-22-36-60)65(76-68(77)43-29-9-7-5-4-6-8-10-30-48-75-73(78)64-46-44-57(2)45-47-64)55-85-74-72(84-54-63-41-27-16-28-42-63)71(83-53-62-39-25-15-26-40-62)70(82-52-61-37-23-14-24-38-61)67(86-74)56-79-49-58-31-17-11-18-32-58/h11-28,31-42,57,64-67,69-72,74H,3-10,29-30,43-56H2,1-2H3,(H,75,78)(H,76,77)/t57?,64?,65-,66+,67?,69-,70?,71?,72?,74?/m0/s1.
What are the key properties of N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide?
N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 1173.59 g/mol, XLogP of 14.61, 39 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 154965529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).