3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid

C42H46N4O16 — CID 10033702

IUPAC3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid
SMILESC[C@@]1(C[13C](=[18O])[18OH])c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)[C@H]1CC[13C](=[18O])[18OH])c(C[13C](=[18O])[18OH])c5CC[13C](=[18O])[18OH])c(CC[13C](=[18O])[18OH])c4C[13C](=[18O])[18OH])[C@@](C)(C[13C](=[18O])[18OH])[C@@H]3CC[13C](=[18O])[18OH]
InChIInChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1/i33+1,34+1,35+1,36+1,37+1,38+1,39+1,40+1,47+2,48+2,49+2,50+2,51+2,52+2,53+2,54+2,55+2,56+2,57+2,58+2,59+2,60+2,61+2,62+2
InChIKeyAVBHZKNQGDKVEA-UVWJMPCNSA-N
MW902.78 g/mol
LogP4.37
Rot. Bonds20

About 3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid

3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid (PubChem CID 10033702) has the molecular formula C42H46N4O16 and a molecular weight of 902.78 g/mol. Its IUPAC name is 3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid.

Molecular Properties

Compound Name3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid
PubChem CID10033702
Molecular FormulaC42H46N4O16
Molecular Weight902.78 g/mol
Exact Mass902.39
IUPAC Name3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid
SMILESC[C@@]1(C[13C](=[18O])[18OH])c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)[C@H]1CC[13C](=[18O])[18OH])c(C[13C](=[18O])[18OH])c5CC[13C](=[18O])[18OH])c(CC[13C](=[18O])[18OH])c4C[13C](=[18O])[18OH])[C@@](C)(C[13C](=[18O])[18OH])[C@@H]3CC[13C](=[18O])[18OH]
InChIInChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1/i33+1,34+1,35+1,36+1,37+1,38+1,39+1,40+1,47+2,48+2,49+2,50+2,51+2,52+2,53+2,54+2,55+2,56+2,57+2,58+2,59+2,60+2,61+2,62+2
InChIKeyAVBHZKNQGDKVEA-UVWJMPCNSA-N
XLogP4.37
TPSA355.76 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.78
LogP ≤ 54.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid with MolForge

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Related Compounds

Hemin
CID 26945
Coproporphyrinogen III
CID 321
protoporphyrin IX
CID 4971
Coproporphyrinogen I
CID 440776
Protoporphyrin disodium
CID 71484
Hematoporphyrin
CID 11103
Ferriprotoporphyrin chloride
CID 15953900
Uroporphyrinogen III
CID 1179
(2S-trans)-18-carboxy-20-(carboxymethyl)-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-8-vinyl-21H,23H-porphine-2-propionic acid
CID 5479494
3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(3+);hydrochloride
CID 53627695
Hematoporphyrin dihydrochloride
CID 159830
Npc76529
CID 455658

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid?
The IUPAC name of 3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid (CID 10033702) is 3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid.
What is the SMILES notation for 3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid?
The canonical SMILES for 3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid is C[C@@]1(C[13C](=[18O])[18OH])c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)[C@H]1CC[13C](=[18O])[18OH])c(C[13C](=[18O])[18OH])c5CC[13C](=[18O])[18OH])c(CC[13C](=[18O])[18OH])c4C[13C](=[18O])[18OH])[C@@](C)(C[13C](=[18O])[18OH])[C@@H]3CC[13C](=[18O])[18OH].
What is the InChIKey of 3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid?
The InChIKey is AVBHZKNQGDKVEA-UVWJMPCNSA-N. The full InChI is InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1/i33+1,34+1,35+1,36+1,37+1,38+1,39+1,40+1,47+2,48+2,49+2,50+2,51+2,52+2,53+2,54+2,55+2,56+2,57+2,58+2,59+2,60+2,61+2,62+2.
What are the key properties of 3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid?
3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid has a molecular weight of 902.78 g/mol, XLogP of 4.37, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid is sourced from PubChem (CID 10033702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).