3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

C40H44N4O9 — CID 101018011

IUPAC3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIInChI=1S/C40H44N4O9/c1-7-22-18(3)26-13-27-20(5)24(9-11-35(46)47)32(43-27)16-33-25(10-12-36(48)53-40-39(51)38(50)37(49)34(17-45)52-40)21(6)29(44-33)15-31-23(8-2)19(4)28(42-31)14-30(22)41-26/h7-8,13-16,34,37-42,45,49-51H,1-2,9-12,17H2,3-6H3,(H,46,47)/b26-13-,27-13-,28-14-,29-15-,30-14-,31-15-,32-16-,33-16-/t34-,37-,38+,39-,40+/m1/s1
InChIKeyIECMNKYBYASINO-UCCRJXTMSA-N
MW724.81 g/mol
LogP5.07
Rot. Bonds10

About 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 101018011) has the molecular formula C40H44N4O9 and a molecular weight of 724.81 g/mol. Its IUPAC name is 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
PubChem CID101018011
Molecular FormulaC40H44N4O9
Molecular Weight724.81 g/mol
Exact Mass724.31
IUPAC Name3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIInChI=1S/C40H44N4O9/c1-7-22-18(3)26-13-27-20(5)24(9-11-35(46)47)32(43-27)16-33-25(10-12-36(48)53-40-39(51)38(50)37(49)34(17-45)52-40)21(6)29(44-33)15-31-23(8-2)19(4)28(42-31)14-30(22)41-26/h7-8,13-16,34,37-42,45,49-51H,1-2,9-12,17H2,3-6H3,(H,46,47)/b26-13-,27-13-,28-14-,29-15-,30-14-,31-15-,32-16-,33-16-/t34-,37-,38+,39-,40+/m1/s1
InChIKeyIECMNKYBYASINO-UCCRJXTMSA-N
XLogP5.07
TPSA211.11 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 55.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 130333384
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese
CID 67092679
3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 174141427
3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 163385134
3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 143862753
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 155064672
[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride
CID 175688008
3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 163674518
3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 176529100
disilver;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 87265351
calcium 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 68930646
3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 177441414

Frequently Asked Questions

What is the IUPAC name of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 101018011) is 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(CCC(=O)O)=C4C)c(C)c3C=C.
What is the InChIKey of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is IECMNKYBYASINO-UCCRJXTMSA-N. The full InChI is InChI=1S/C40H44N4O9/c1-7-22-18(3)26-13-27-20(5)24(9-11-35(46)47)32(43-27)16-33-25(10-12-36(48)53-40-39(51)38(50)37(49)34(17-45)52-40)21(6)29(44-33)15-31-23(8-2)19(4)28(42-31)14-30(22)41-26/h7-8,13-16,34,37-42,45,49-51H,1-2,9-12,17H2,3-6H3,(H,46,47)/b26-13-,27-13-,28-14-,29-15-,30-14-,31-15-,32-16-,33-16-/t34-,37-,38+,39-,40+/m1/s1.
What are the key properties of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 724.81 g/mol, XLogP of 5.07, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 101018011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).