(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

C38H48N4O4 — CID 174261182

IUPAC(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
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCCO[C@H]1C[C@@H](O)C[C@@H](CO)O1)[C@@H]3C
InChIInChI=1S/C38H48N4O4/c1-8-27-22(5)33-18-36-28(9-2)21(4)32(40-36)17-34-23(6)29(11-10-12-45-37-15-25(44)14-26(19-43)46-37)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
InChIKeyYBPUHLGVFDFCKR-XALNRDJUSA-N
MW624.83 g/mol
LogP7.55
Rot. Bonds8

About (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

(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 (PubChem CID 174261182) has the molecular formula C38H48N4O4 and a molecular weight of 624.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174261182
Molecular FormulaC38H48N4O4
Molecular Weight624.83 g/mol
Exact Mass624.37
IUPAC Name(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
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCCO[C@H]1C[C@@H](O)C[C@@H](CO)O1)[C@@H]3C
InChIInChI=1S/C38H48N4O4/c1-8-27-22(5)33-18-36-28(9-2)21(4)32(40-36)17-34-23(6)29(11-10-12-45-37-15-25(44)14-26(19-43)46-37)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
InChIKeyYBPUHLGVFDFCKR-XALNRDJUSA-N
XLogP7.55
TPSA116.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCCO[C@H]1C[C@@H](O)C[C@@H](CO)O1)[C@@H]3C.
What is the InChIKey of (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?
The InChIKey is YBPUHLGVFDFCKR-XALNRDJUSA-N. The full InChI is InChI=1S/C38H48N4O4/c1-8-27-22(5)33-18-36-28(9-2)21(4)32(40-36)17-34-23(6)29(11-10-12-45-37-15-25(44)14-26(19-43)46-37)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 (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?
(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 has a molecular weight of 624.83 g/mol, XLogP of 7.55, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174261182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).