3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol

C34H42N4O3 — CID 177118124

IUPAC3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol
SMILESC=Cc1c(C)c2cc3nc(c(CCO)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4CO)[C@@H](CCCO)[C@@H]3C
InChIInChI=1S/C34H42N4O3/c1-7-22-18(3)27-14-29-20(5)24(10-9-12-39)33(37-29)25(11-13-40)34-26(17-41)21(6)30(38-34)16-32-23(8-2)19(4)28(36-32)15-31(22)35-27/h7,14-16,20,24,35-36,39-41H,1,8-13,17H2,2-6H3/b27-14-,28-15-,29-14-,30-16-,31-15-,32-16-,33-25-,34-25-/t20-,24-/m0/s1
InChIKeySEINWGJMKSWCHN-GATJIRQDSA-N
MW554.74 g/mol
LogP6.25
Rot. Bonds8

About 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol

3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol (PubChem CID 177118124) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol
PubChem CID177118124
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC Name3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol
SMILESC=Cc1c(C)c2cc3nc(c(CCO)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4CO)[C@@H](CCCO)[C@@H]3C
InChIInChI=1S/C34H42N4O3/c1-7-22-18(3)27-14-29-20(5)24(10-9-12-39)33(37-29)25(11-13-40)34-26(17-41)21(6)30(38-34)16-32-23(8-2)19(4)28(36-32)15-31(22)35-27/h7,14-16,20,24,35-36,39-41H,1,8-13,17H2,2-6H3/b27-14-,28-15-,29-14-,30-16-,31-15-,32-16-,33-25-,34-25-/t20-,24-/m0/s1
InChIKeySEINWGJMKSWCHN-GATJIRQDSA-N
XLogP6.25
TPSA118.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 56.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol with MolForge

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Related Compounds

12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide
CID 131737897
methyl (17S,18S)-12-ethenyl-7-ethyl-18-(2-hydroxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 59037510
(17S,18S)-12-ethenyl-7-ethyl-18-(3-formyloxypropyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 159420376
3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine
CID 168897582
(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin
CID 171647998
copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 52919925
methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate
CID 59984365
methyl 3-[(4R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate
CID 102101381
(18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 171648581
ethane;3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 168897628
(2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane
CID 159032672
acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate
CID 154658465

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol (CID 177118124) is 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol is C=Cc1c(C)c2cc3nc(c(CCO)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4CO)[C@@H](CCCO)[C@@H]3C.
What is the InChIKey of 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol?
The InChIKey is SEINWGJMKSWCHN-GATJIRQDSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-7-22-18(3)27-14-29-20(5)24(10-9-12-39)33(37-29)25(11-13-40)34-26(17-41)21(6)30(38-34)16-32-23(8-2)19(4)28(36-32)15-31(22)35-27/h7,14-16,20,24,35-36,39-41H,1,8-13,17H2,2-6H3/b27-14-,28-15-,29-14-,30-16-,31-15-,32-16-,33-25-,34-25-/t20-,24-/m0/s1.
What are the key properties of 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol?
3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol has a molecular weight of 554.74 g/mol, XLogP of 6.25, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol is sourced from PubChem (CID 177118124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).