(1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol

C57H80N4O16 — CID 10463854

IUPAC(1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2C2c3ccc([nH]3)C([C@@H]3OC(C)(C)O[C@H]3[C@@H]3COC(C)(C)O3)c3ccc([nH]3)C([C@@H]3OC(C)(C)O[C@H]3[C@@H](O)CO)c3ccc([nH]3)C([C@@H]3OC(C)(C)O[C@H]3[C@@H]3COC(C)(C)O3)c3ccc2[nH]3)O1
InChIInChI=1S/C57H80N4O16/c1-51(2)64-24-36(67-51)44-48(75-55(9,10)71-44)40-29-17-15-27(58-29)39(47-43(35(63)23-62)70-54(7,8)74-47)28-16-18-30(59-28)41(49-45(72-56(11,12)76-49)37-25-65-52(3,4)68-37)32-20-22-34(61-32)42(33-21-19-31(40)60-33)50-46(73-57(13,14)77-50)38-26-66-53(5,6)69-38/h15-22,35-50,58-63H,23-26H2,1-14H3/t35-,36-,37-,38-,39?,40?,41?,42?,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKeyBCBCXQAUNFKCDE-SPKHGGQKSA-N
MW1077.28 g/mol
LogP6.73
Rot. Bonds9

About (1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol

(1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol (PubChem CID 10463854) has the molecular formula C57H80N4O16 and a molecular weight of 1077.28 g/mol. Its IUPAC name is (1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol
PubChem CID10463854
Molecular FormulaC57H80N4O16
Molecular Weight1077.28 g/mol
Exact Mass1076.56
IUPAC Name(1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2C2c3ccc([nH]3)C([C@@H]3OC(C)(C)O[C@H]3[C@@H]3COC(C)(C)O3)c3ccc([nH]3)C([C@@H]3OC(C)(C)O[C@H]3[C@@H](O)CO)c3ccc([nH]3)C([C@@H]3OC(C)(C)O[C@H]3[C@@H]3COC(C)(C)O3)c3ccc2[nH]3)O1
InChIInChI=1S/C57H80N4O16/c1-51(2)64-24-36(67-51)44-48(75-55(9,10)71-44)40-29-17-15-27(58-29)39(47-43(35(63)23-62)70-54(7,8)74-47)28-16-18-30(59-28)41(49-45(72-56(11,12)76-49)37-25-65-52(3,4)68-37)32-20-22-34(61-32)42(33-21-19-31(40)60-33)50-46(73-57(13,14)77-50)38-26-66-53(5,6)69-38/h15-22,35-50,58-63H,23-26H2,1-14H3/t35-,36-,37-,38-,39?,40?,41?,42?,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKeyBCBCXQAUNFKCDE-SPKHGGQKSA-N
XLogP6.73
TPSA232.84 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001077.28
LogP ≤ 56.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol with MolForge

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Related Compounds

(1R)-1-[(4R,5R)-2,2-dimethyl-5-[10,15,20-tris[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-21,22-dihydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10328760
(1R)-1-[(4R,5R)-5-[15-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,20-bis[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-21,24-dihydroporphyrin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10418571
(Z,1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-en-1-ol
CID 11808745
1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol
CID 73334090
sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 44511294
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
(1R,3R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-thiazol-2-yl)propane-1,3-diol
CID 10937265
2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole
CID 10244821
(R)-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-ethenylphenyl)methanol
CID 100946832
(1R)-1-[(4R,4aR,8aS)-2,6-dimethyl-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 67230728
(1R)-1-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449238

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol (CID 10463854) is (1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol is CC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2C2c3ccc([nH]3)C([C@@H]3OC(C)(C)O[C@H]3[C@@H]3COC(C)(C)O3)c3ccc([nH]3)C([C@@H]3OC(C)(C)O[C@H]3[C@@H](O)CO)c3ccc([nH]3)C([C@@H]3OC(C)(C)O[C@H]3[C@@H]3COC(C)(C)O3)c3ccc2[nH]3)O1.
What is the InChIKey of (1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol?
The InChIKey is BCBCXQAUNFKCDE-SPKHGGQKSA-N. The full InChI is InChI=1S/C57H80N4O16/c1-51(2)64-24-36(67-51)44-48(75-55(9,10)71-44)40-29-17-15-27(58-29)39(47-43(35(63)23-62)70-54(7,8)74-47)28-16-18-30(59-28)41(49-45(72-56(11,12)76-49)37-25-65-52(3,4)68-37)32-20-22-34(61-32)42(33-21-19-31(40)60-33)50-46(73-57(13,14)77-50)38-26-66-53(5,6)69-38/h15-22,35-50,58-63H,23-26H2,1-14H3/t35-,36-,37-,38-,39?,40?,41?,42?,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1.
What are the key properties of (1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol?
(1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol has a molecular weight of 1077.28 g/mol, XLogP of 6.73, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 10463854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).