[(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

C45H58N4O5S2 — CID 171647979

IUPAC[(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
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCCSCCCS[C@H]1C[C@@H](OC(C)=O)C[C@@H](COC(C)=O)O1)[C@@H]3C
InChIInChI=1S/C45H58N4O5S2/c1-10-34-27(5)40-23-43-35(11-2)26(4)39(47-43)22-41-28(6)36(45(49-41)29(7)38-18-25(3)37(46-38)21-42(34)48-40)14-12-15-55-16-13-17-56-44-20-32(53-31(9)51)19-33(54-44)24-52-30(8)50/h11,18,21-23,28,32-33,36,44,47-48H,2,10,12-17,19-20,24H2,1,3-9H3/b37-21-,38-29-,39-22-,40-23-,41-22-,42-21-,43-23-,45-29-/t28-,32-,33-,36-,44-/m0/s1
InChIKeyFANZHORADHEYLW-JZILCPTISA-N
MW799.12 g/mol
LogP10.53
Rot. Bonds14

About [(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

[(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 (PubChem CID 171647979) has the molecular formula C45H58N4O5S2 and a molecular weight of 799.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171647979
Molecular FormulaC45H58N4O5S2
Molecular Weight799.12 g/mol
Exact Mass798.38
IUPAC Name[(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
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCCSCCCS[C@H]1C[C@@H](OC(C)=O)C[C@@H](COC(C)=O)O1)[C@@H]3C
InChIInChI=1S/C45H58N4O5S2/c1-10-34-27(5)40-23-43-35(11-2)26(4)39(47-43)22-41-28(6)36(45(49-41)29(7)38-18-25(3)37(46-38)21-42(34)48-40)14-12-15-55-16-13-17-56-44-20-32(53-31(9)51)19-33(54-44)24-52-30(8)50/h11,18,21-23,28,32-33,36,44,47-48H,2,10,12-17,19-20,24H2,1,3-9H3/b37-21-,38-29-,39-22-,40-23-,41-22-,42-21-,43-23-,45-29-/t28-,32-,33-,36-,44-/m0/s1
InChIKeyFANZHORADHEYLW-JZILCPTISA-N
XLogP10.53
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.12
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
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
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
(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
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
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 171648652
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 171648762
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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCCSCCCS[C@H]1C[C@@H](OC(C)=O)C[C@@H](COC(C)=O)O1)[C@@H]3C.
What is the InChIKey of [(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?
The InChIKey is FANZHORADHEYLW-JZILCPTISA-N. The full InChI is InChI=1S/C45H58N4O5S2/c1-10-34-27(5)40-23-43-35(11-2)26(4)39(47-43)22-41-28(6)36(45(49-41)29(7)38-18-25(3)37(46-38)21-42(34)48-40)14-12-15-55-16-13-17-56-44-20-32(53-31(9)51)19-33(54-44)24-52-30(8)50/h11,18,21-23,28,32-33,36,44,47-48H,2,10,12-17,19-20,24H2,1,3-9H3/b37-21-,38-29-,39-22-,40-23-,41-22-,42-21-,43-23-,45-29-/t28-,32-,33-,36-,44-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 799.12 g/mol, XLogP of 10.53, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171647979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).