1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate

C32H50O10 — CID 166704124

IUPAC1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate
SMILESCC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)OCOC(=O)CC(C)CC(=O)OC(CO)CO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50O10/c1-19(14-29(37)41-23(16-33)17-34)13-28(36)39-18-40-30(38)42-22-9-11-31(3)21(15-22)5-6-24-26-8-7-25(20(2)35)32(26,4)12-10-27(24)31/h19,21-27,33-34H,5-18H2,1-4H3/t19?,21-,22+,24-,25?,26-,27-,31-,32+/m0/s1
InChIKeyJDAXJHARAWPJEU-WKTKQCPASA-N
MW594.74 g/mol
LogP4.57
Rot. Bonds11

About 1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate

1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate (PubChem CID 166704124) has the molecular formula C32H50O10 and a molecular weight of 594.74 g/mol. Its IUPAC name is 1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate.

Molecular Properties

Compound Name1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate
PubChem CID166704124
Molecular FormulaC32H50O10
Molecular Weight594.74 g/mol
Exact Mass594.34
IUPAC Name1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate
SMILESCC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)OCOC(=O)CC(C)CC(=O)OC(CO)CO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50O10/c1-19(14-29(37)41-23(16-33)17-34)13-28(36)39-18-40-30(38)42-22-9-11-31(3)21(15-22)5-6-24-26-8-7-25(20(2)35)32(26,4)12-10-27(24)31/h19,21-27,33-34H,5-18H2,1-4H3/t19?,21-,22+,24-,25?,26-,27-,31-,32+/m0/s1
InChIKeyJDAXJHARAWPJEU-WKTKQCPASA-N
XLogP4.57
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate with MolForge

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Related Compounds

1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate
CID 157342769
1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate
CID 159712184
1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate
CID 162463092
[(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,3-dimethylbutanoate
CID 165153994
10-O-[(3S,8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate
CID 167210141
8-O-[1-[[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate
CID 158259519
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate
CID 167627717
[(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate
CID 167642467
(2S)-5-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-amino-5-oxopentanoic acid
CID 66797568
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-acetyloxybutanoate
CID 166520073
1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate
CID 158185619
[(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-acetyloxypentanoate
CID 156845786

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate?
The IUPAC name of 1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate (CID 166704124) is 1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate.
What is the SMILES notation for 1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate?
The canonical SMILES for 1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate is CC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)OCOC(=O)CC(C)CC(=O)OC(CO)CO)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate?
The InChIKey is JDAXJHARAWPJEU-WKTKQCPASA-N. The full InChI is InChI=1S/C32H50O10/c1-19(14-29(37)41-23(16-33)17-34)13-28(36)39-18-40-30(38)42-22-9-11-31(3)21(15-22)5-6-24-26-8-7-25(20(2)35)32(26,4)12-10-27(24)31/h19,21-27,33-34H,5-18H2,1-4H3/t19?,21-,22+,24-,25?,26-,27-,31-,32+/m0/s1.
What are the key properties of 1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate?
1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate has a molecular weight of 594.74 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate is sourced from PubChem (CID 166704124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).