[(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate

C68H64F4N12O7S2 — CID 137229911

IUPAC[(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
SMILES[N-]=[N+]=NC1CCC(C(O)CO)CC(n2nnc3c2CC[C@@H]2[C@H](CC3)[C@H]2COC(=O)NCCSSCCNc2c(F)c(F)c(-c3c4nc(c(-c5cccc(O)c5)c5ccc([nH]5)c(-c5cccc(O)c5)c5nc(c(-c6cccc(O)c6)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)C1
InChIInChI=1S/C68H64F4N12O7S2/c69-63-62(64(70)66(72)67(65(63)71)74-24-26-92-93-27-25-75-68(90)91-34-46-44-12-14-47-56(23-13-45(44)46)84(83-81-47)40-28-35(57(89)33-85)10-11-39(32-40)80-82-73)61-54-21-19-52(78-54)59(37-5-2-8-42(87)30-37)50-17-15-48(76-50)58(36-4-1-7-41(86)29-36)49-16-18-51(77-49)60(53-20-22-55(61)79-53)38-6-3-9-43(88)31-38/h1-9,15-22,29-31,35,39-40,44-46,57,74,76,79,85-89H,10-14,23-28,32-34H2,(H,75,90)/b58-48-,58-49-,59-50-,59-52-,60-51-,60-53-,61-54+,61-55+/t35?,39?,40?,44-,45+,46+,57?/m0/s1
InChIKeyMSPFXDDYXKCMGY-URLBBXKWSA-N
MW1301.46 g/mol
LogP14.31
Rot. Bonds18

About [(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate

[(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate (PubChem CID 137229911) has the molecular formula C68H64F4N12O7S2 and a molecular weight of 1301.46 g/mol. Its IUPAC name is [(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name[(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
PubChem CID137229911
Molecular FormulaC68H64F4N12O7S2
Molecular Weight1301.46 g/mol
Exact Mass1300.44
IUPAC Name[(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
SMILES[N-]=[N+]=NC1CCC(C(O)CO)CC(n2nnc3c2CC[C@@H]2[C@H](CC3)[C@H]2COC(=O)NCCSSCCNc2c(F)c(F)c(-c3c4nc(c(-c5cccc(O)c5)c5ccc([nH]5)c(-c5cccc(O)c5)c5nc(c(-c6cccc(O)c6)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)C1
InChIInChI=1S/C68H64F4N12O7S2/c69-63-62(64(70)66(72)67(65(63)71)74-24-26-92-93-27-25-75-68(90)91-34-46-44-12-14-47-56(23-13-45(44)46)84(83-81-47)40-28-35(57(89)33-85)10-11-39(32-40)80-82-73)61-54-21-19-52(78-54)59(37-5-2-8-42(87)30-37)50-17-15-48(76-50)58(36-4-1-7-41(86)29-36)49-16-18-51(77-49)60(53-20-22-55(61)79-53)38-6-3-9-43(88)31-38/h1-9,15-22,29-31,35,39-40,44-46,57,74,76,79,85-89H,10-14,23-28,32-34H2,(H,75,90)/b58-48-,58-49-,59-50-,59-52-,60-51-,60-53-,61-54+,61-55+/t35?,39?,40?,44-,45+,46+,57?/m0/s1
InChIKeyMSPFXDDYXKCMGY-URLBBXKWSA-N
XLogP14.31
TPSA288.34 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001301.46
LogP ≤ 514.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The IUPAC name of [(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate (CID 137229911) is [(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate.
What is the SMILES notation for [(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The canonical SMILES for [(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate is [N-]=[N+]=NC1CCC(C(O)CO)CC(n2nnc3c2CC[C@@H]2[C@H](CC3)[C@H]2COC(=O)NCCSSCCNc2c(F)c(F)c(-c3c4nc(c(-c5cccc(O)c5)c5ccc([nH]5)c(-c5cccc(O)c5)c5nc(c(-c6cccc(O)c6)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)C1.
What is the InChIKey of [(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The InChIKey is MSPFXDDYXKCMGY-URLBBXKWSA-N. The full InChI is InChI=1S/C68H64F4N12O7S2/c69-63-62(64(70)66(72)67(65(63)71)74-24-26-92-93-27-25-75-68(90)91-34-46-44-12-14-47-56(23-13-45(44)46)84(83-81-47)40-28-35(57(89)33-85)10-11-39(32-40)80-82-73)61-54-21-19-52(78-54)59(37-5-2-8-42(87)30-37)50-17-15-48(76-50)58(36-4-1-7-41(86)29-36)49-16-18-51(77-49)60(53-20-22-55(61)79-53)38-6-3-9-43(88)31-38/h1-9,15-22,29-31,35,39-40,44-46,57,74,76,79,85-89H,10-14,23-28,32-34H2,(H,75,90)/b58-48-,58-49-,59-50-,59-52-,60-51-,60-53-,61-54+,61-55+/t35?,39?,40?,44-,45+,46+,57?/m0/s1.
What are the key properties of [(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
[(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate has a molecular weight of 1301.46 g/mol, XLogP of 14.31, 18 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S)-12-[3-azido-6-(1,2-dihydroxyethyl)cycloheptyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 137229911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).