2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one

C44H45N2O11+ — CID 162994394

IUPAC2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESCOc1cc(O[C@H]2O[C@H](COCC3=C4[CH+]C=CC=C4N=C3)[C@@H](O)[C@H](O)[C@]2(O)CO)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)CC[C@H]1CCC[C@@H]31
InChIInChI=1S/C44H44N2O11/c1-54-26-15-31-30-14-13-23-8-6-11-28(23)36(30)38(33(48)19-46-18-24-7-2-3-10-29(24)42(46)52)40(50)37(31)34(16-26)56-43-44(53,22-47)41(51)39(49)35(57-43)21-55-20-25-17-45-32-12-5-4-9-27(25)32/h2-5,7,9-10,12,15-17,23,28,35,39,41,43,47,49,51,53H,6,8,11,13-14,18-22H2,1H3/p+1/t23-,28-,35-,39-,41+,43+,44-/m1/s1
InChIKeyZFAQKFMGSLYXGL-CEVJPNNASA-O
MW777.85 g/mol
LogP3.83
Rot. Bonds11

About 2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one

2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 162994394) has the molecular formula C44H45N2O11+ and a molecular weight of 777.85 g/mol. Its IUPAC name is 2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one
PubChem CID162994394
Molecular FormulaC44H45N2O11+
Molecular Weight777.85 g/mol
Exact Mass777.30
IUPAC Name2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESCOc1cc(O[C@H]2O[C@H](COCC3=C4[CH+]C=CC=C4N=C3)[C@@H](O)[C@H](O)[C@]2(O)CO)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)CC[C@H]1CCC[C@@H]31
InChIInChI=1S/C44H44N2O11/c1-54-26-15-31-30-14-13-23-8-6-11-28(23)36(30)38(33(48)19-46-18-24-7-2-3-10-29(24)42(46)52)40(50)37(31)34(16-26)56-43-44(53,22-47)41(51)39(49)35(57-43)21-55-20-25-17-45-32-12-5-4-9-27(25)32/h2-5,7,9-10,12,15-17,23,28,35,39,41,43,47,49,51,53H,6,8,11,13-14,18-22H2,1H3/p+1/t23-,28-,35-,39-,41+,43+,44-/m1/s1
InChIKeyZFAQKFMGSLYXGL-CEVJPNNASA-O
XLogP3.83
TPSA187.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.85
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one (CID 162994394) is 2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one is COc1cc(O[C@H]2O[C@H](COCC3=C4[CH+]C=CC=C4N=C3)[C@@H](O)[C@H](O)[C@]2(O)CO)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)CC[C@H]1CCC[C@@H]31.
What is the InChIKey of 2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is ZFAQKFMGSLYXGL-CEVJPNNASA-O. The full InChI is InChI=1S/C44H44N2O11/c1-54-26-15-31-30-14-13-23-8-6-11-28(23)36(30)38(33(48)19-46-18-24-7-2-3-10-29(24)42(46)52)40(50)37(31)34(16-26)56-43-44(53,22-47)41(51)39(49)35(57-43)21-55-20-25-17-45-32-12-5-4-9-27(25)32/h2-5,7,9-10,12,15-17,23,28,35,39,41,43,47,49,51,53H,6,8,11,13-14,18-22H2,1H3/p+1/t23-,28-,35-,39-,41+,43+,44-/m1/s1.
What are the key properties of 2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one?
2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 777.85 g/mol, XLogP of 3.83, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 162994394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).