3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid

C34H38N4O5 — CID 23637343

IUPAC3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid
SMILESC=Cc1c2[nH]c(c1C)/C=c1\[nH]/c(c(C)c1CC)=C\c1[nH]c(c(CCC(=O)O)c1C)/C=C1\N/C(=C\2)[C@](C)(O)[C@@]12CCC(=O)O2
InChIInChI=1S/C34H38N4O5/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23/h8,13-16,35-38,42H,2,7,9-12H2,1,3-6H3,(H,39,40)/b23-13-,26-14-,29-15-,30-16-/t33-,34+/m0/s1
InChIKeyGKBXBHZNMFLWED-UKILQGBISA-N
MW582.70 g/mol
LogP3.60
Rot. Bonds5

About 3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid

3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid (PubChem CID 23637343) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is 3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid
PubChem CID23637343
Molecular FormulaC34H38N4O5
Molecular Weight582.70 g/mol
Exact Mass582.28
IUPAC Name3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid
SMILESC=Cc1c2[nH]c(c1C)/C=c1\[nH]/c(c(C)c1CC)=C\c1[nH]c(c(CCC(=O)O)c1C)/C=C1\N/C(=C\2)[C@](C)(O)[C@@]12CCC(=O)O2
InChIInChI=1S/C34H38N4O5/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23/h8,13-16,35-38,42H,2,7,9-12H2,1,3-6H3,(H,39,40)/b23-13-,26-14-,29-15-,30-16-/t33-,34+/m0/s1
InChIKeyGKBXBHZNMFLWED-UKILQGBISA-N
XLogP3.60
TPSA143.23 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 53.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid with MolForge

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Related Compounds

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5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid
CID 123550492
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
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3-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid
CID 90726982
ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 6852453
18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid
CID 54426326
3-[14-(2-carboxyethyl)-5,20-bis(ethenyl)-4,9,15,19-tetramethyl-2-oxa-22,23,24-triaza-21-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11,13,15,17,19-decaen-10-yl]propanoic acid
CID 102404366
3-[(6S,9Z,15Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,6,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 5326437
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54361438
3-[(23S,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid
CID 125136807
3-[(7Z,11Z,17Z)-14-(2-carboxyethyl)-4,19-bis(ethenyl)-5,9,15,20-tetramethyl-2-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3,5,7,9,11,13,15,17,19-nonaen-10-yl]propanoic acid
CID 50909906

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid?
The IUPAC name of 3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid (CID 23637343) is 3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid?
The canonical SMILES for 3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid is C=Cc1c2[nH]c(c1C)/C=c1\[nH]/c(c(C)c1CC)=C\c1[nH]c(c(CCC(=O)O)c1C)/C=C1\N/C(=C\2)[C@](C)(O)[C@@]12CCC(=O)O2.
What is the InChIKey of 3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid?
The InChIKey is GKBXBHZNMFLWED-UKILQGBISA-N. The full InChI is InChI=1S/C34H38N4O5/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23/h8,13-16,35-38,42H,2,7,9-12H2,1,3-6H3,(H,39,40)/b23-13-,26-14-,29-15-,30-16-/t33-,34+/m0/s1.
What are the key properties of 3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid?
3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid has a molecular weight of 582.70 g/mol, XLogP of 3.60, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid is sourced from PubChem (CID 23637343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).