(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin

C32H38N4 — CID 171647998

IUPAC(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC)[C@@H]3C
InChIInChI=1S/C32H38N4/c1-9-12-24-20(7)29-15-27-18(5)23(11-3)31(34-27)16-28-19(6)22(10-2)30(35-28)14-25-17(4)13-26(33-25)21(8)32(24)36-29/h11,13-16,20,24,34-35H,3,9-10,12H2,1-2,4-8H3/b25-14-,26-21-,27-15-,28-16-,29-15-,30-14-,31-16-,32-21-/t20-,24-/m0/s1
InChIKeyKQIKTPLCXDYKNY-DXFHMFOXSA-N
MW478.68 g/mol
LogP8.69
Rot. Bonds4

About (2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin

(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin (PubChem CID 171647998) has the molecular formula C32H38N4 and a molecular weight of 478.68 g/mol. Its IUPAC name is (2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin.

Molecular Properties

Compound Name(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin
PubChem CID171647998
Molecular FormulaC32H38N4
Molecular Weight478.68 g/mol
Exact Mass478.31
IUPAC Name(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC)[C@@H]3C
InChIInChI=1S/C32H38N4/c1-9-12-24-20(7)29-15-27-18(5)23(11-3)31(34-27)16-28-19(6)22(10-2)30(35-28)14-25-17(4)13-26(33-25)21(8)32(24)36-29/h11,13-16,20,24,34-35H,3,9-10,12H2,1-2,4-8H3/b25-14-,26-21-,27-15-,28-16-,29-15-,30-14-,31-16-,32-21-/t20-,24-/m0/s1
InChIKeyKQIKTPLCXDYKNY-DXFHMFOXSA-N
XLogP8.69
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin with MolForge

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Related Compounds

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
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
N-(3-chloropropyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide
CID 174010055
N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide
CID 170399294
(2S,4S,6S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol
CID 174261180
4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid
CID 174067364
(2R,4S,6S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propoxy]-6-(hydroxymethyl)oxan-4-ol
CID 174261182
[(2S,4S,6S)-4-acetyloxy-6-[3-[3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propylsulfanyl]propylsulfanyl]oxan-2-yl]methyl acetate
CID 171647979
[(2S,4S,6S)-4-acetyloxy-6-[3-[3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propoxy]propylsulfanyl]oxan-2-yl]methyl acetate
CID 171647976
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
13-ethyl-8-(methoxymethyl)-7,12,17,20-tetramethyl-2-propyl-2,3,22,23-tetrahydroporphyrin
CID 168897356
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propan-1-amine
CID 168897552

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin?
The IUPAC name of (2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin (CID 171647998) is (2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin.
What is the SMILES notation for (2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin?
The canonical SMILES for (2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin is C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC)[C@@H]3C.
What is the InChIKey of (2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin?
The InChIKey is KQIKTPLCXDYKNY-DXFHMFOXSA-N. The full InChI is InChI=1S/C32H38N4/c1-9-12-24-20(7)29-15-27-18(5)23(11-3)31(34-27)16-28-19(6)22(10-2)30(35-28)14-25-17(4)13-26(33-25)21(8)32(24)36-29/h11,13-16,20,24,34-35H,3,9-10,12H2,1-2,4-8H3/b25-14-,26-21-,27-15-,28-16-,29-15-,30-14-,31-16-,32-21-/t20-,24-/m0/s1.
What are the key properties of (2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin?
(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin has a molecular weight of 478.68 g/mol, XLogP of 8.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin is sourced from PubChem (CID 171647998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).