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

C34H35NO10 — CID 162902347

IUPAC2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)C=C[C@H]1CCC[C@H]31
InChIInChI=1S/C34H35NO10/c1-43-18-11-22-21-10-9-16-6-4-8-19(16)26(21)28(23(37)14-35-13-17-5-2-3-7-20(17)33(35)42)30(39)27(22)24(12-18)44-34-32(41)31(40)29(38)25(15-36)45-34/h2-3,5,7,9-12,16,19,25,29,31-32,34,36,38-41H,4,6,8,13-15H2,1H3/t16-,19+,25-,29-,31+,32-,34-/m1/s1
InChIKeyFAIGESXXRMLATL-BRDBFTRJSA-N
MW617.65 g/mol
LogP2.48
Rot. Bonds7

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

2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 162902347) has the molecular formula C34H35NO10 and a molecular weight of 617.65 g/mol. Its IUPAC name is 2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one
PubChem CID162902347
Molecular FormulaC34H35NO10
Molecular Weight617.65 g/mol
Exact Mass617.23
IUPAC Name2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)C=C[C@H]1CCC[C@H]31
InChIInChI=1S/C34H35NO10/c1-43-18-11-22-21-10-9-16-6-4-8-19(16)26(21)28(23(37)14-35-13-17-5-2-3-7-20(17)33(35)42)30(39)27(22)24(12-18)44-34-32(41)31(40)29(38)25(15-36)45-34/h2-3,5,7,9-12,16,19,25,29,31-32,34,36,38-41H,4,6,8,13-15H2,1H3/t16-,19+,25-,29-,31+,32-,34-/m1/s1
InChIKeyFAIGESXXRMLATL-BRDBFTRJSA-N
XLogP2.48
TPSA166.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.65
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

1-[(13S,14R)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]ethanone
CID 162828896
2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 162980824
2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 162825839
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
2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 163079689
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
1-[6-hydroxy-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]ethanone
CID 162832827
1-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]butan-1-one
CID 162829897
4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-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 162815605
1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 162833299
2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one
CID 163064889
1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 156582430

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one (CID 162902347) is 2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one is COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)C=C[C@H]1CCC[C@H]31.
What is the InChIKey of 2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is FAIGESXXRMLATL-BRDBFTRJSA-N. The full InChI is InChI=1S/C34H35NO10/c1-43-18-11-22-21-10-9-16-6-4-8-19(16)26(21)28(23(37)14-35-13-17-5-2-3-7-20(17)33(35)42)30(39)27(22)24(12-18)44-34-32(41)31(40)29(38)25(15-36)45-34/h2-3,5,7,9-12,16,19,25,29,31-32,34,36,38-41H,4,6,8,13-15H2,1H3/t16-,19+,25-,29-,31+,32-,34-/m1/s1.
What are the key properties of 2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one?
2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 617.65 g/mol, XLogP of 2.48, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 162902347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).