3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide

C47H65N5O12 — CID 168897402

IUPAC3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)[C@@H](CCC(=O)N(C)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]4C)c(C)c3CO[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C47H65N5O12/c1-8-27-23(3)33-17-36-29(21-62-41-18-37(55)43(57)38(19-53)63-41)25(5)32(50-36)16-34-24(4)28(42(51-34)26(6)31-14-22(2)30(48-31)15-35(27)49-33)10-11-40(56)52(7)12-9-13-61-47-46(60)45(59)44(58)39(20-54)64-47/h14-17,24,28,37-39,41,43-47,49-50,53-55,57-60H,8-13,18-21H2,1-7H3/b30-15-,31-26-,32-16-,33-17-,34-16-,35-15-,36-17-,42-26-/t24-,28-,37+,38+,39+,41+,43-,44+,45-,46+,47+/m0/s1
InChIKeyPSSYRXWDFOPOAF-MAEPFOIWSA-N
MW892.06 g/mol
LogP3.04
Rot. Bonds14

About 3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide

3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide (PubChem CID 168897402) has the molecular formula C47H65N5O12 and a molecular weight of 892.06 g/mol. Its IUPAC name is 3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide.

Molecular Properties

Compound Name3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide
PubChem CID168897402
Molecular FormulaC47H65N5O12
Molecular Weight892.06 g/mol
Exact Mass891.46
IUPAC Name3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)[C@@H](CCC(=O)N(C)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]4C)c(C)c3CO[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C47H65N5O12/c1-8-27-23(3)33-17-36-29(21-62-41-18-37(55)43(57)38(19-53)63-41)25(5)32(50-36)16-34-24(4)28(42(51-34)26(6)31-14-22(2)30(48-31)15-35(27)49-33)10-11-40(56)52(7)12-9-13-61-47-46(60)45(59)44(58)39(20-54)64-47/h14-17,24,28,37-39,41,43-47,49-50,53-55,57-60H,8-13,18-21H2,1-7H3/b30-15-,31-26-,32-16-,33-17-,34-16-,35-15-,36-17-,42-26-/t24-,28-,37+,38+,39+,41+,43-,44+,45-,46+,47+/m0/s1
InChIKeyPSSYRXWDFOPOAF-MAEPFOIWSA-N
XLogP3.04
TPSA256.20 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.06
LogP ≤ 53.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide with MolForge

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Related Compounds

3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium
CID 168897639
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
(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
3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide
CID 170399188
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
3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide
CID 171648014
methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 177118130
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,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
methyl 3-[(2S,3S)-18-[3-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]sulfanylpropylsulfanylcarbonyl]-13-ethyl-3,7,12,17,20-pentamethyl-8-[(1R)-1-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 168897455
ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 174068050
(2R,3S,4S,5S,6S)-2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-octoxyoxane-3,4,5-triol
CID 102216909

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide?
The IUPAC name of 3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide (CID 168897402) is 3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide.
What is the SMILES notation for 3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide?
The canonical SMILES for 3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide is CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)[C@@H](CCC(=O)N(C)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]4C)c(C)c3CO[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide?
The InChIKey is PSSYRXWDFOPOAF-MAEPFOIWSA-N. The full InChI is InChI=1S/C47H65N5O12/c1-8-27-23(3)33-17-36-29(21-62-41-18-37(55)43(57)38(19-53)63-41)25(5)32(50-36)16-34-24(4)28(42(51-34)26(6)31-14-22(2)30(48-31)15-35(27)49-33)10-11-40(56)52(7)12-9-13-61-47-46(60)45(59)44(58)39(20-54)64-47/h14-17,24,28,37-39,41,43-47,49-50,53-55,57-60H,8-13,18-21H2,1-7H3/b30-15-,31-26-,32-16-,33-17-,34-16-,35-15-,36-17-,42-26-/t24-,28-,37+,38+,39+,41+,43-,44+,45-,46+,47+/m0/s1.
What are the key properties of 3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide?
3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide has a molecular weight of 892.06 g/mol, XLogP of 3.04, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-8-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methyl-N-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide is sourced from PubChem (CID 168897402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).