[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate

C89H125N3O16 — CID 140539834

IUPAC[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)NCCCCCC(=O)NCCOCCOCCO[C@H]2OC(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1
InChIInChI=1S/C89H125N3O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-56-92-87(99)104-71-51-53-88(3)70(63-71)46-47-72-74-49-48-73(89(74,4)54-52-75(72)88)65(2)45-50-78(94)90-55-35-24-33-44-77(93)91-57-58-100-59-60-101-61-62-102-86-81(108-85(98)69-42-31-23-32-43-69)80(107-84(97)68-40-29-22-30-41-68)79(106-83(96)67-38-27-21-28-39-67)76(105-86)64-103-82(95)66-36-25-20-26-37-66/h12-13,20-23,25-32,36-43,65,70-76,79-81,86H,5-11,14-19,24,33-35,44-64H2,1-4H3,(H,90,94)(H,91,93)(H,92,99)/b13-12-/t65-,70?,71-,72?,73-,74?,75?,76?,79-,80+,81?,86+,88+,89-/m1/s1
InChIKeyLDSXPCIKAAQZGB-KMZVJMKKSA-N
MW1492.98 g/mol
LogP17.30
Rot. Bonds46

About [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate

[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate (PubChem CID 140539834) has the molecular formula C89H125N3O16 and a molecular weight of 1492.98 g/mol. Its IUPAC name is [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate
PubChem CID140539834
Molecular FormulaC89H125N3O16
Molecular Weight1492.98 g/mol
Exact Mass1491.91
IUPAC Name[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)NCCCCCC(=O)NCCOCCOCCO[C@H]2OC(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1
InChIInChI=1S/C89H125N3O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-56-92-87(99)104-71-51-53-88(3)70(63-71)46-47-72-74-49-48-73(89(74,4)54-52-75(72)88)65(2)45-50-78(94)90-55-35-24-33-44-77(93)91-57-58-100-59-60-101-61-62-102-86-81(108-85(98)69-42-31-23-32-43-69)80(107-84(97)68-40-29-22-30-41-68)79(106-83(96)67-38-27-21-28-39-67)76(105-86)64-103-82(95)66-36-25-20-26-37-66/h12-13,20-23,25-32,36-43,65,70-76,79-81,86H,5-11,14-19,24,33-35,44-64H2,1-4H3,(H,90,94)(H,91,93)(H,92,99)/b13-12-/t65-,70?,71-,72?,73-,74?,75?,76?,79-,80+,81?,86+,88+,89-/m1/s1
InChIKeyLDSXPCIKAAQZGB-KMZVJMKKSA-N
XLogP17.30
TPSA238.65 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds46
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.98
LogP ≤ 517.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate with MolForge

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Related Compounds

6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
CID 91441500
[(3R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-[[(Z)-octadec-9-enyl]amino]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-ethylcarbamate
CID 137487587
[6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 159144304
[(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(Z)-octadec-9-enyl]carbamate
CID 157132754
[(3R,10S,13R,17R)-17-[(2R)-5-[[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(Z)-octadec-9-enyl]carbamate
CID 158349042
[(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate
CID 90936285
[(3R,5S,8S,14S,17R)-17-[5-[2-[[(E)-dodec-10-enoyl]amino]ethylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
CID 69177999
(4R)-N-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 101142550
bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane
CID 158915988
N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide
CID 90248424
[(2R,3R,4S,5S,6S)-3,5-dibenzoyloxy-4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-[4-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]propoxy]oxan-2-yl]methyl benzoate
CID 86658280
4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide
CID 140945390

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate (CID 140539834) is [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate is CCCCCCCC/C=C\CCCCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)NCCCCCC(=O)NCCOCCOCCO[C@H]2OC(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1.
What is the InChIKey of [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate?
The InChIKey is LDSXPCIKAAQZGB-KMZVJMKKSA-N. The full InChI is InChI=1S/C89H125N3O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-56-92-87(99)104-71-51-53-88(3)70(63-71)46-47-72-74-49-48-73(89(74,4)54-52-75(72)88)65(2)45-50-78(94)90-55-35-24-33-44-77(93)91-57-58-100-59-60-101-61-62-102-86-81(108-85(98)69-42-31-23-32-43-69)80(107-84(97)68-40-29-22-30-41-68)79(106-83(96)67-38-27-21-28-39-67)76(105-86)64-103-82(95)66-36-25-20-26-37-66/h12-13,20-23,25-32,36-43,65,70-76,79-81,86H,5-11,14-19,24,33-35,44-64H2,1-4H3,(H,90,94)(H,91,93)(H,92,99)/b13-12-/t65-,70?,71-,72?,73-,74?,75?,76?,79-,80+,81?,86+,88+,89-/m1/s1.
What are the key properties of [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate?
[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1492.98 g/mol, XLogP of 17.30, 46 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 140539834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).