(1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid

C84H78N4O12S4 — CID 136731654

IUPAC(1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid
SMILESO=S(=O)(O)c1c2c(c(-c3c4nc(c(-c5c6c(c(S(=O)(=O)O)c7c5[C@@H]5CC[C@H]7C5)[C@H]5CC[C@@H]6C5)c5ccc([nH]5)c(-c5c6c(c(S(=O)(=O)O)c7c5[C@@H]5CC[C@H]7C5)[C@H]5CC[C@@H]6C5)c5nc(c(-c6c7c(c(S(=O)(=O)O)c8c6[C@@H]6CC[C@H]8C6)[C@H]6CC[C@@H]7C6)c6ccc3[nH]6)C=C5)C=C4)c3c1[C@H]1CC[C@@H]3C1)[C@@H]1CC[C@H]2C1
InChIInChI=1S/C84H78N4O12S4/c89-101(90,91)81-65-41-9-1-33(25-41)57(65)77(58-34-2-10-42(26-34)66(58)81)73-49-17-19-51(85-49)74(78-59-35-3-11-43(27-35)67(59)82(102(92,93)94)68-44-12-4-36(28-44)60(68)78)53-21-23-55(87-53)76(80-63-39-7-15-47(31-39)71(63)84(104(98,99)100)72-48-16-8-40(32-48)64(72)80)56-24-22-54(88-56)75(52-20-18-50(73)86-52)79-61-37-5-13-45(29-37)69(61)83(103(95,96)97)70-46-14-6-38(30-46)62(70)79/h17-24,33-48,85,88H,1-16,25-32H2,(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/b73-49+,73-50+,74-51+,74-53+,75-52+,75-54+,76-55+,76-56+/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+/m1/s1
InChIKeyVZKMIFZGUKMYJP-SGWPMVNWSA-N
MW1463.83 g/mol
LogP19.23
Rot. Bonds8

About (1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid

(1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid (PubChem CID 136731654) has the molecular formula C84H78N4O12S4 and a molecular weight of 1463.83 g/mol. Its IUPAC name is (1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid.

Molecular Properties

Compound Name(1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid
PubChem CID136731654
Molecular FormulaC84H78N4O12S4
Molecular Weight1463.83 g/mol
Exact Mass1462.45
IUPAC Name(1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid
SMILESO=S(=O)(O)c1c2c(c(-c3c4nc(c(-c5c6c(c(S(=O)(=O)O)c7c5[C@@H]5CC[C@H]7C5)[C@H]5CC[C@@H]6C5)c5ccc([nH]5)c(-c5c6c(c(S(=O)(=O)O)c7c5[C@@H]5CC[C@H]7C5)[C@H]5CC[C@@H]6C5)c5nc(c(-c6c7c(c(S(=O)(=O)O)c8c6[C@@H]6CC[C@H]8C6)[C@H]6CC[C@@H]7C6)c6ccc3[nH]6)C=C5)C=C4)c3c1[C@H]1CC[C@@H]3C1)[C@@H]1CC[C@H]2C1
InChIInChI=1S/C84H78N4O12S4/c89-101(90,91)81-65-41-9-1-33(25-41)57(65)77(58-34-2-10-42(26-34)66(58)81)73-49-17-19-51(85-49)74(78-59-35-3-11-43(27-35)67(59)82(102(92,93)94)68-44-12-4-36(28-44)60(68)78)53-21-23-55(87-53)76(80-63-39-7-15-47(31-39)71(63)84(104(98,99)100)72-48-16-8-40(32-48)64(72)80)56-24-22-54(88-56)75(52-20-18-50(73)86-52)79-61-37-5-13-45(29-37)69(61)83(103(95,96)97)70-46-14-6-38(30-46)62(70)79/h17-24,33-48,85,88H,1-16,25-32H2,(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/b73-49+,73-50+,74-51+,74-53+,75-52+,75-54+,76-55+,76-56+/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+/m1/s1
InChIKeyVZKMIFZGUKMYJP-SGWPMVNWSA-N
XLogP19.23
TPSA274.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.83
LogP ≤ 519.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid with MolForge

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Related Compounds

5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin
CID 5242801
4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
CID 177413209
4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135431079
4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136917778
4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135488164
4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135474866
4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10259639
4-[20-(4-formylphenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 162349982
2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136823380
4-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 170783606
trihydroxy-[4-[10,15,20-tris[4-(trihydroxy-lambda4-sulfanyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]-lambda4-sulfane
CID 5289351
4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid
CID 136791433

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid?
The IUPAC name of (1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid (CID 136731654) is (1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid.
What is the SMILES notation for (1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid?
The canonical SMILES for (1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid is O=S(=O)(O)c1c2c(c(-c3c4nc(c(-c5c6c(c(S(=O)(=O)O)c7c5[C@@H]5CC[C@H]7C5)[C@H]5CC[C@@H]6C5)c5ccc([nH]5)c(-c5c6c(c(S(=O)(=O)O)c7c5[C@@H]5CC[C@H]7C5)[C@H]5CC[C@@H]6C5)c5nc(c(-c6c7c(c(S(=O)(=O)O)c8c6[C@@H]6CC[C@H]8C6)[C@H]6CC[C@@H]7C6)c6ccc3[nH]6)C=C5)C=C4)c3c1[C@H]1CC[C@@H]3C1)[C@@H]1CC[C@H]2C1.
What is the InChIKey of (1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid?
The InChIKey is VZKMIFZGUKMYJP-SGWPMVNWSA-N. The full InChI is InChI=1S/C84H78N4O12S4/c89-101(90,91)81-65-41-9-1-33(25-41)57(65)77(58-34-2-10-42(26-34)66(58)81)73-49-17-19-51(85-49)74(78-59-35-3-11-43(27-35)67(59)82(102(92,93)94)68-44-12-4-36(28-44)60(68)78)53-21-23-55(87-53)76(80-63-39-7-15-47(31-39)71(63)84(104(98,99)100)72-48-16-8-40(32-48)64(72)80)56-24-22-54(88-56)75(52-20-18-50(73)86-52)79-61-37-5-13-45(29-37)69(61)83(103(95,96)97)70-46-14-6-38(30-46)62(70)79/h17-24,33-48,85,88H,1-16,25-32H2,(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/b73-49+,73-50+,74-51+,74-53+,75-52+,75-54+,76-55+,76-56+/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+/m1/s1.
What are the key properties of (1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid?
(1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid has a molecular weight of 1463.83 g/mol, XLogP of 19.23, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid is sourced from PubChem (CID 136731654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).