[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate

C33H37N3O6 — CID 127048845

IUPAC[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate
SMILESC[C@]12CC[C@H](OC(=O)Cn3cc(COc4cc(=O)oc5ccccc45)nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C33H37N3O6/c1-32-13-11-22(15-20(32)7-8-23-25-9-10-29(37)33(25,2)14-12-26(23)32)41-31(39)18-36-17-21(34-35-36)19-40-28-16-30(38)42-27-6-4-3-5-24(27)28/h3-7,16-17,22-23,25-26H,8-15,18-19H2,1-2H3/t22-,23-,25-,26-,32-,33-/m0/s1
InChIKeyTXOQAEYMEFQCKY-SFZGMJDZSA-N
MW571.67 g/mol
LogP5.41
Rot. Bonds6

About [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate (PubChem CID 127048845) has the molecular formula C33H37N3O6 and a molecular weight of 571.67 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate
PubChem CID127048845
Molecular FormulaC33H37N3O6
Molecular Weight571.67 g/mol
Exact Mass571.27
IUPAC Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate
SMILESC[C@]12CC[C@H](OC(=O)Cn3cc(COc4cc(=O)oc5ccccc45)nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C33H37N3O6/c1-32-13-11-22(15-20(32)7-8-23-25-9-10-29(37)33(25,2)14-12-26(23)32)41-31(39)18-36-17-21(34-35-36)19-40-28-16-30(38)42-27-6-4-3-5-24(27)28/h3-7,16-17,22-23,25-26H,8-15,18-19H2,1-2H3/t22-,23-,25-,26-,32-,33-/m0/s1
InChIKeyTXOQAEYMEFQCKY-SFZGMJDZSA-N
XLogP5.41
TPSA113.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate with MolForge

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Related Compounds

benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(dodecanoyloxymethyl)triazol-1-yl]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 53306528
[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 45480018
ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134132804
ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134138184
ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(2-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134147132
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 74982344
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 74982345
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]triazol-1-yl]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 74982348
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]triazol-1-yl]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 74982354
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 52943583
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate
CID 127048846
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate
CID 127048847

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate (CID 127048845) is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate is C[C@]12CC[C@H](OC(=O)Cn3cc(COc4cc(=O)oc5ccccc45)nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate?
The InChIKey is TXOQAEYMEFQCKY-SFZGMJDZSA-N. The full InChI is InChI=1S/C33H37N3O6/c1-32-13-11-22(15-20(32)7-8-23-25-9-10-29(37)33(25,2)14-12-26(23)32)41-31(39)18-36-17-21(34-35-36)19-40-28-16-30(38)42-27-6-4-3-5-24(27)28/h3-7,16-17,22-23,25-26H,8-15,18-19H2,1-2H3/t22-,23-,25-,26-,32-,33-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate?
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate has a molecular weight of 571.67 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate is sourced from PubChem (CID 127048845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).