(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol

C28H38N2O11 — CID 101422885

IUPAC(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
SMILESCN1CC(CO[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C28H38N2O11/c1-30-8-14(5-17-16-3-2-4-18-22(16)15(7-29-18)6-19(17)30)11-38-28(26(37)24(35)21(10-32)41-28)13-39-27(12-33)25(36)23(34)20(9-31)40-27/h2-5,7,17,19-21,23-26,29,31-37H,6,8-13H2,1H3/t17-,19-,20-,21-,23-,24-,25+,26+,27-,28-/m1/s1
InChIKeyNSCOVYKXFRFDBE-JKOJIIOCSA-N
MW578.62 g/mol
LogP-2.31
Rot. Bonds9

About (2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol (PubChem CID 101422885) has the molecular formula C28H38N2O11 and a molecular weight of 578.62 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
PubChem CID101422885
Molecular FormulaC28H38N2O11
Molecular Weight578.62 g/mol
Exact Mass578.25
IUPAC Name(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
SMILESCN1CC(CO[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C28H38N2O11/c1-30-8-14(5-17-16-3-2-4-18-22(16)15(7-29-18)6-19(17)30)11-38-28(26(37)24(35)21(10-32)41-28)13-39-27(12-33)25(36)23(34)20(9-31)40-27/h2-5,7,17,19-21,23-26,29,31-37H,6,8-13H2,1H3/t17-,19-,20-,21-,23-,24-,25+,26+,27-,28-/m1/s1
InChIKeyNSCOVYKXFRFDBE-JKOJIIOCSA-N
XLogP-2.31
TPSA197.56 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 5-2.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol (CID 101422885) is (2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol is CN1CC(CO[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NSCOVYKXFRFDBE-JKOJIIOCSA-N. The full InChI is InChI=1S/C28H38N2O11/c1-30-8-14(5-17-16-3-2-4-18-22(16)15(7-29-18)6-19(17)30)11-38-28(26(37)24(35)21(10-32)41-28)13-39-27(12-33)25(36)23(34)20(9-31)40-27/h2-5,7,17,19-21,23-26,29,31-37H,6,8-13H2,1H3/t17-,19-,20-,21-,23-,24-,25+,26+,27-,28-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 578.62 g/mol, XLogP of -2.31, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 101422885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).