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

C52H70N4O14S3 — CID 168897455

IUPACmethyl 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
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5C(=O)SCCCS[C@@H]1O[C@H](CO)[C@@H](O)C(=O)[C@H]1O)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)OCCCSC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C52H70N4O14S3/c1-9-29-23(2)31-20-36-40(28(7)68-14-10-15-72-51-48(64)46(62)44(60)37(21-57)69-51)25(4)33(54-36)18-32-24(3)30(12-13-39(59)67-8)42(55-32)27(6)43-41(26(5)34(56-43)19-35(29)53-31)50(66)71-16-11-17-73-52-49(65)47(63)45(61)38(22-58)70-52/h18-20,24,28,30,37-38,44-46,48-49,51-54,57-58,60-62,64-65H,9-17,21-22H2,1-8H3/b31-20-,32-18-,33-18-,34-19-,35-19-,36-20-,42-27-,43-27-/t24-,28+,30-,37+,38+,44+,45+,46-,48+,49+,51?,52-/m0/s1
InChIKeyMENAMWCSYWASHF-ONDKMDDHSA-N
MW1071.35 g/mol
LogP4.97
Rot. Bonds19

About 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

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 (PubChem CID 168897455) has the molecular formula C52H70N4O14S3 and a molecular weight of 1071.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID168897455
Molecular FormulaC52H70N4O14S3
Molecular Weight1071.35 g/mol
Exact Mass1070.41
IUPAC Namemethyl 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
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5C(=O)SCCCS[C@@H]1O[C@H](CO)[C@@H](O)C(=O)[C@H]1O)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)OCCCSC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C52H70N4O14S3/c1-9-29-23(2)31-20-36-40(28(7)68-14-10-15-72-51-48(64)46(62)44(60)37(21-57)69-51)25(4)33(54-36)18-32-24(3)30(12-13-39(59)67-8)42(55-32)27(6)43-41(26(5)34(56-43)19-35(29)53-31)50(66)71-16-11-17-73-52-49(65)47(63)45(61)38(22-58)70-52/h18-20,24,28,30,37-38,44-46,48-49,51-54,57-58,60-62,64-65H,9-17,21-22H2,1-8H3/b31-20-,32-18-,33-18-,34-19-,35-19-,36-20-,42-27-,43-27-/t24-,28+,30-,37+,38+,44+,45+,46-,48+,49+,51?,52-/m0/s1
InChIKeyMENAMWCSYWASHF-ONDKMDDHSA-N
XLogP4.97
TPSA287.10 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.35
LogP ≤ 54.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (17S,18S)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 10676487
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)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 174108947
3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763755
methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 168897486
methyl 7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 14843735
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 168897478
(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 10219242
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
methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate
CID 59984365
methyl 3-[(4R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate
CID 102101381
methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate
CID 11767261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5C(=O)SCCCS[C@@H]1O[C@H](CO)[C@@H](O)C(=O)[C@H]1O)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)OCCCSC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is MENAMWCSYWASHF-ONDKMDDHSA-N. The full InChI is InChI=1S/C52H70N4O14S3/c1-9-29-23(2)31-20-36-40(28(7)68-14-10-15-72-51-48(64)46(62)44(60)37(21-57)69-51)25(4)33(54-36)18-32-24(3)30(12-13-39(59)67-8)42(55-32)27(6)43-41(26(5)34(56-43)19-35(29)53-31)50(66)71-16-11-17-73-52-49(65)47(63)45(61)38(22-58)70-52/h18-20,24,28,30,37-38,44-46,48-49,51-54,57-58,60-62,64-65H,9-17,21-22H2,1-8H3/b31-20-,32-18-,33-18-,34-19-,35-19-,36-20-,42-27-,43-27-/t24-,28+,30-,37+,38+,44+,45+,46-,48+,49+,51?,52-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1071.35 g/mol, XLogP of 4.97, 19 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168897455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).