2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one

C46H43N2O11+ — CID 162797334

IUPAC2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one
SMILESCOc1cc2c3c(c(C(=O)CN4Cc5ccccc5C4=O)c(O)c2c2c1/C=C\[C@H](C1=C4[CH+]C=CC=C4N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](O)[C@@H]1O)[C@@H]1CCC[C@@H]1C=C3
InChIInChI=1S/C46H42N2O11/c1-56-35-17-30-28-14-13-23-8-6-11-25(23)37(28)39(33(50)20-48-19-24-7-2-3-9-26(24)44(48)54)41(52)38(30)42-29(35)15-16-34(31-18-47-32-12-5-4-10-27(31)32)57-21-36-40(51)43(53)46(55,22-49)45(58-36)59-42/h2-5,7,9-10,12-18,23,25,34,36,40,43,45,49,51,53,55H,6,8,11,19-22H2,1H3/p+1/b16-15-/t23-,25-,34-,36-,40-,43+,45-,46-/m1/s1
InChIKeyOSPACTWEWHRJQS-RZUUPDISSA-O
MW799.85 g/mol
LogP4.30
Rot. Bonds6

About 2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one

2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one (PubChem CID 162797334) has the molecular formula C46H43N2O11+ and a molecular weight of 799.85 g/mol. Its IUPAC name is 2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one
PubChem CID162797334
Molecular FormulaC46H43N2O11+
Molecular Weight799.85 g/mol
Exact Mass799.29
IUPAC Name2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one
SMILESCOc1cc2c3c(c(C(=O)CN4Cc5ccccc5C4=O)c(O)c2c2c1/C=C\[C@H](C1=C4[CH+]C=CC=C4N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](O)[C@@H]1O)[C@@H]1CCC[C@@H]1C=C3
InChIInChI=1S/C46H42N2O11/c1-56-35-17-30-28-14-13-23-8-6-11-25(23)37(28)39(33(50)20-48-19-24-7-2-3-9-26(24)44(48)54)41(52)38(30)42-29(35)15-16-34(31-18-47-32-12-5-4-10-27(31)32)57-21-36-40(51)43(53)46(55,22-49)45(58-36)59-42/h2-5,7,9-10,12-18,23,25,34,36,40,43,45,49,51,53,55H,6,8,11,19-22H2,1H3/p+1/b16-15-/t23-,25-,34-,36-,40-,43+,45-,46-/m1/s1
InChIKeyOSPACTWEWHRJQS-RZUUPDISSA-O
XLogP4.30
TPSA187.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.85
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one (CID 162797334) is 2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one is COc1cc2c3c(c(C(=O)CN4Cc5ccccc5C4=O)c(O)c2c2c1/C=C\[C@H](C1=C4[CH+]C=CC=C4N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](O)[C@@H]1O)[C@@H]1CCC[C@@H]1C=C3.
What is the InChIKey of 2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one?
The InChIKey is OSPACTWEWHRJQS-RZUUPDISSA-O. The full InChI is InChI=1S/C46H42N2O11/c1-56-35-17-30-28-14-13-23-8-6-11-25(23)37(28)39(33(50)20-48-19-24-7-2-3-9-26(24)44(48)54)41(52)38(30)42-29(35)15-16-34(31-18-47-32-12-5-4-10-27(31)32)57-21-36-40(51)43(53)46(55,22-49)45(58-36)59-42/h2-5,7,9-10,12-18,23,25,34,36,40,43,45,49,51,53,55H,6,8,11,19-22H2,1H3/p+1/b16-15-/t23-,25-,34-,36-,40-,43+,45-,46-/m1/s1.
What are the key properties of 2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one?
2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one has a molecular weight of 799.85 g/mol, XLogP of 4.30, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 162797334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).