16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione

C35H46N2O10 — CID 163002262

IUPAC16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione
SMILESCC1OC(OC23CC4OC45C(=O)c4c(ccc(C6CCC(N(C)C)C(C)O6)c4O)C(=O)C54OC24C(=O)CC(C)(O)C3)CCC1N(C)C
InChIInChI=1S/C35H46N2O10/c1-17-21(36(4)5)10-12-23(43-17)19-8-9-20-27(28(19)39)30(41)33-25(45-33)15-32(46-26-13-11-22(37(6)7)18(2)44-26)16-31(3,42)14-24(38)34(32)35(33,47-34)29(20)40/h8-9,17-18,21-23,25-26,39,42H,10-16H2,1-7H3
InChIKeyGNSGHWZQMITMHG-UHFFFAOYSA-N
MW654.76 g/mol
LogP2.32
Rot. Bonds5

About 16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione

16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione (PubChem CID 163002262) has the molecular formula C35H46N2O10 and a molecular weight of 654.76 g/mol. Its IUPAC name is 16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione.

Molecular Properties

Compound Name16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione
PubChem CID163002262
Molecular FormulaC35H46N2O10
Molecular Weight654.76 g/mol
Exact Mass654.32
IUPAC Name16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione
SMILESCC1OC(OC23CC4OC45C(=O)c4c(ccc(C6CCC(N(C)C)C(C)O6)c4O)C(=O)C54OC24C(=O)CC(C)(O)C3)CCC1N(C)C
InChIInChI=1S/C35H46N2O10/c1-17-21(36(4)5)10-12-23(43-17)19-8-9-20-27(28(19)39)30(41)33-25(45-33)15-32(46-26-13-11-22(37(6)7)18(2)44-26)16-31(3,42)14-24(38)34(32)35(33,47-34)29(20)40/h8-9,17-18,21-23,25-26,39,42H,10-16H2,1-7H3
InChIKeyGNSGHWZQMITMHG-UHFFFAOYSA-N
XLogP2.32
TPSA150.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione with MolForge

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Related Compounds

(3R,4aR,12bS)-3,4a,8-trihydroxy-9-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 101242191
9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162850557
9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
CID 163061758
(3R,4aR,12bS)-3,4a,8-trihydroxy-9-[(4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 118701135
[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate
CID 138105901
9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione
CID 156580825
2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid
CID 139589660
3,4a,8-trihydroxy-9-[5-hydroxy-4-[5-(4-hydroxy-6-methyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162925375
3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 78183248
9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 10418027
2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid
CID 74396823
(3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2R,5S,6R)-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 163046532

Frequently Asked Questions

What is the IUPAC name of 16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione?
The IUPAC name of 16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione (CID 163002262) is 16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione.
What is the SMILES notation for 16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione?
The canonical SMILES for 16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione is CC1OC(OC23CC4OC45C(=O)c4c(ccc(C6CCC(N(C)C)C(C)O6)c4O)C(=O)C54OC24C(=O)CC(C)(O)C3)CCC1N(C)C.
What is the InChIKey of 16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione?
The InChIKey is GNSGHWZQMITMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O10/c1-17-21(36(4)5)10-12-23(43-17)19-8-9-20-27(28(19)39)30(41)33-25(45-33)15-32(46-26-13-11-22(37(6)7)18(2)44-26)16-31(3,42)14-24(38)34(32)35(33,47-34)29(20)40/h8-9,17-18,21-23,25-26,39,42H,10-16H2,1-7H3.
What are the key properties of 16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione?
16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione has a molecular weight of 654.76 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione is sourced from PubChem (CID 163002262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).