N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide

C63H85NO7 — CID 101198268

IUPACN-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[C@@H]5O[C@H](COCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)[C@H]5NC(=O)COCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C63H85NO7/c1-44(2)19-18-20-45(3)53-31-32-54-52-30-29-50-37-51(33-35-62(50,4)55(52)34-36-63(53,54)5)70-61-58(64-57(65)43-67-39-47-23-12-7-13-24-47)60(69-41-49-27-16-9-17-28-49)59(68-40-48-25-14-8-15-26-48)56(71-61)42-66-38-46-21-10-6-11-22-46/h6-17,21-28,44-45,50-56,58-61H,18-20,29-43H2,1-5H3,(H,64,65)/t45-,50?,51+,52+,53-,54+,55+,56-,58-,59-,60-,61-,62+,63-/m1/s1
InChIKeyZUDUTGIDINLERP-QHMZJOOJSA-N
MW968.37 g/mol
LogP13.31
Rot. Bonds22

About N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide

N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide (PubChem CID 101198268) has the molecular formula C63H85NO7 and a molecular weight of 968.37 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide
PubChem CID101198268
Molecular FormulaC63H85NO7
Molecular Weight968.37 g/mol
Exact Mass967.63
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[C@@H]5O[C@H](COCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)[C@H]5NC(=O)COCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C63H85NO7/c1-44(2)19-18-20-45(3)53-31-32-54-52-30-29-50-37-51(33-35-62(50,4)55(52)34-36-63(53,54)5)70-61-58(64-57(65)43-67-39-47-23-12-7-13-24-47)60(69-41-49-27-16-9-17-28-49)59(68-40-48-25-14-8-15-26-48)56(71-61)42-66-38-46-21-10-6-11-22-46/h6-17,21-28,44-45,50-56,58-61H,18-20,29-43H2,1-5H3,(H,64,65)/t45-,50?,51+,52+,53-,54+,55+,56-,58-,59-,60-,61-,62+,63-/m1/s1
InChIKeyZUDUTGIDINLERP-QHMZJOOJSA-N
XLogP13.31
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.37
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide with MolForge

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Related Compounds

N-[(4aR,6R,7R,8R,8aS)-6-[[(3S,5S,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]oxy]-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11767764
(2S,3R,4R,5S,6S)-2-[[(3S,5S,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]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11072833
(2R,3R,4R,5S,6S)-2-[[(3S,5S,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]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11115458
(2R,3S,4R,5R,6S)-2-[[(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]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 10417917
[(2S,3S,4R,5R,6S)-6-[[(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]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10941826
(2R,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 10259848
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,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]oxy]oxan-2-yl]methyl acetate
CID 102048008
(2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 53260840
(2S,3R,4R,5R,6R)-3-azido-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 132609396
[(3R,5S,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] 2-benzoylbenzoate
CID 10746095
(2R,3R,4S,5S,6R)-2-[[(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]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101204159
(2R,3R,4S,5S,6R)-2-[[(3S,5R,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]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172870326

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide (CID 101198268) is N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[C@@H]5O[C@H](COCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)[C@H]5NC(=O)COCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide?
The InChIKey is ZUDUTGIDINLERP-QHMZJOOJSA-N. The full InChI is InChI=1S/C63H85NO7/c1-44(2)19-18-20-45(3)53-31-32-54-52-30-29-50-37-51(33-35-62(50,4)55(52)34-36-63(53,54)5)70-61-58(64-57(65)43-67-39-47-23-12-7-13-24-47)60(69-41-49-27-16-9-17-28-49)59(68-40-48-25-14-8-15-26-48)56(71-61)42-66-38-46-21-10-6-11-22-46/h6-17,21-28,44-45,50-56,58-61H,18-20,29-43H2,1-5H3,(H,64,65)/t45-,50?,51+,52+,53-,54+,55+,56-,58-,59-,60-,61-,62+,63-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide?
N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide has a molecular weight of 968.37 g/mol, XLogP of 13.31, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-[[(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]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 101198268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).