(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

C38H48N4O3S — CID 174261180

IUPAC(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
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCCS[C@H]1C[C@@H](O)C[C@@H](CO)O1)[C@@H]3C
InChIInChI=1S/C38H48N4O3S/c1-8-27-22(5)33-18-36-28(9-2)21(4)32(40-36)17-34-23(6)29(11-10-12-46-37-15-25(44)14-26(19-43)45-37)38(42-34)24(7)31-13-20(3)30(39-31)16-35(27)41-33/h9,13,16-18,23,25-26,29,37,40-41,43-44H,2,8,10-12,14-15,19H2,1,3-7H3/b30-16-,31-24-,32-17-,33-18-,34-17-,35-16-,36-18-,38-24-/t23-,25-,26-,29-,37-/m0/s1
InChIKeyTWFCUYRHRZJHEB-NXZNSRIGSA-N
MW640.89 g/mol
LogP8.26
Rot. Bonds8

About (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

(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 (PubChem CID 174261180) has the molecular formula C38H48N4O3S and a molecular weight of 640.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174261180
Molecular FormulaC38H48N4O3S
Molecular Weight640.89 g/mol
Exact Mass640.34
IUPAC Name(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
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCCS[C@H]1C[C@@H](O)C[C@@H](CO)O1)[C@@H]3C
InChIInChI=1S/C38H48N4O3S/c1-8-27-22(5)33-18-36-28(9-2)21(4)32(40-36)17-34-23(6)29(11-10-12-46-37-15-25(44)14-26(19-43)45-37)38(42-34)24(7)31-13-20(3)30(39-31)16-35(27)41-33/h9,13,16-18,23,25-26,29,37,40-41,43-44H,2,8,10-12,14-15,19H2,1,3-7H3/b30-16-,31-24-,32-17-,33-18-,34-17-,35-16-,36-18-,38-24-/t23-,25-,26-,29-,37-/m0/s1
InChIKeyTWFCUYRHRZJHEB-NXZNSRIGSA-N
XLogP8.26
TPSA107.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.89
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCCS[C@H]1C[C@@H](O)C[C@@H](CO)O1)[C@@H]3C.
What is the InChIKey of (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?
The InChIKey is TWFCUYRHRZJHEB-NXZNSRIGSA-N. The full InChI is InChI=1S/C38H48N4O3S/c1-8-27-22(5)33-18-36-28(9-2)21(4)32(40-36)17-34-23(6)29(11-10-12-46-37-15-25(44)14-26(19-43)45-37)38(42-34)24(7)31-13-20(3)30(39-31)16-35(27)41-33/h9,13,16-18,23,25-26,29,37,40-41,43-44H,2,8,10-12,14-15,19H2,1,3-7H3/b30-16-,31-24-,32-17-,33-18-,34-17-,35-16-,36-18-,38-24-/t23-,25-,26-,29-,37-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 640.89 g/mol, XLogP of 8.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174261180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).