[3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium

C35H55O8+ — CID 143652833

IUPAC[3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium
SMILES[H]/[O+]=C(\CCC(=O)O)OC(CCC(C)C)[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O)CCC4(C)C3CCC21C
InChIInChI=1S/C35H54O8/c1-21(2)6-11-29(43-33(41)15-13-31(38)39)22(3)26-9-10-27-25-8-7-23-20-24(42-32(40)14-12-30(36)37)16-18-34(23,4)28(25)17-19-35(26,27)5/h7,21-22,24-29H,6,8-20H2,1-5H3,(H,36,37)(H,38,39)/p+1/t22-,24?,25?,26?,27?,28?,29?,34?,35?/m0/s1
InChIKeyMTGRXEUWWWRINS-PWPWXSEYSA-O
MW603.82 g/mol
LogP7.17
Rot. Bonds13

About [3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium

[3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium (PubChem CID 143652833) has the molecular formula C35H55O8+ and a molecular weight of 603.82 g/mol. Its IUPAC name is [3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium.

Molecular Properties

Compound Name[3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium
PubChem CID143652833
Molecular FormulaC35H55O8+
Molecular Weight603.82 g/mol
Exact Mass603.39
IUPAC Name[3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium
SMILES[H]/[O+]=C(\CCC(=O)O)OC(CCC(C)C)[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O)CCC4(C)C3CCC21C
InChIInChI=1S/C35H54O8/c1-21(2)6-11-29(43-33(41)15-13-31(38)39)22(3)26-9-10-27-25-8-7-23-20-24(42-32(40)14-12-30(36)37)16-18-34(23,4)28(25)17-19-35(26,27)5/h7,21-22,24-29H,6,8-20H2,1-5H3,(H,36,37)(H,38,39)/p+1/t22-,24?,25?,26?,27?,28?,29?,34?,35?/m0/s1
InChIKeyMTGRXEUWWWRINS-PWPWXSEYSA-O
XLogP7.17
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.82
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium with MolForge

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Related Compounds

5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid
CID 59351091
4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 56638906
4-[[(3S,8S,10R,13R,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-oxobutanoic acid
CID 154929912
4-[[(3S,10R,13R)-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-oxobutanoic acid
CID 137392566
4-[[(3S,10R,13R,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-oxobutanoic acid
CID 57163942
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
7-[[(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]-7-oxoheptanoic acid
CID 101255837
1-O-[(3S,8R,9R,10R,13R,14R,17S)-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] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 124897766
10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid
CID 69261904
10-[[(10R,13R,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]-4,10-dioxodecanoic acid
CID 44556033
[(3S,8R,9R,10R,13S,14R,17S)-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] butanoate
CID 124900192
[(3R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 11885796

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium?
The IUPAC name of [3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium (CID 143652833) is [3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium.
What is the SMILES notation for [3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium?
The canonical SMILES for [3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium is [H]/[O+]=C(\CCC(=O)O)OC(CCC(C)C)[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O)CCC4(C)C3CCC21C.
What is the InChIKey of [3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium?
The InChIKey is MTGRXEUWWWRINS-PWPWXSEYSA-O. The full InChI is InChI=1S/C35H54O8/c1-21(2)6-11-29(43-33(41)15-13-31(38)39)22(3)26-9-10-27-25-8-7-23-20-24(42-32(40)14-12-30(36)37)16-18-34(23,4)28(25)17-19-35(26,27)5/h7,21-22,24-29H,6,8-20H2,1-5H3,(H,36,37)(H,38,39)/p+1/t22-,24?,25?,26?,27?,28?,29?,34?,35?/m0/s1.
What are the key properties of [3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium?
[3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium has a molecular weight of 603.82 g/mol, XLogP of 7.17, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium is sourced from PubChem (CID 143652833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).