(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

C40H63NO10 — CID 165363654

IUPAC(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCC[C@H]1CCC[C@H](O[C@H]2CC[C@H](NC)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C40H63NO10/c1-9-24-11-10-12-33(51-35-14-13-32(41-6)22(4)47-35)21(3)36(43)31-18-29-27(30(31)19-34(42)49-24)15-20(2)26-16-25(17-28(26)29)50-40-39(46-8)37(44)38(45-7)23(5)48-40/h15,18,21-30,32-33,35,37-41,44H,9-14,16-17,19H2,1-8H3/t21-,22-,23+,24+,25-,26+,27-,28-,29-,30+,32+,33+,35+,37-,38+,39-,40+/m1/s1
InChIKeyPGTPZQVUXFPXLO-REVORDACSA-N
MW717.94 g/mol
LogP4.88
Rot. Bonds8

About (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 165363654) has the molecular formula C40H63NO10 and a molecular weight of 717.94 g/mol. Its IUPAC name is (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

Compound Name(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID165363654
Molecular FormulaC40H63NO10
Molecular Weight717.94 g/mol
Exact Mass717.45
IUPAC Name(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCC[C@H]1CCC[C@H](O[C@H]2CC[C@H](NC)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C40H63NO10/c1-9-24-11-10-12-33(51-35-14-13-32(41-6)22(4)47-35)21(3)36(43)31-18-29-27(30(31)19-34(42)49-24)15-20(2)26-16-25(17-28(26)29)50-40-39(46-8)37(44)38(45-7)23(5)48-40/h15,18,21-30,32-33,35,37-41,44H,9-14,16-17,19H2,1-8H3/t21-,22-,23+,24+,25-,26+,27-,28-,29-,30+,32+,33+,35+,37-,38+,39-,40+/m1/s1
InChIKeyPGTPZQVUXFPXLO-REVORDACSA-N
XLogP4.88
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.94
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The IUPAC name of (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 165363654) is (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.
What is the SMILES notation for (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The canonical SMILES for (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](NC)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.
What is the InChIKey of (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is PGTPZQVUXFPXLO-REVORDACSA-N. The full InChI is InChI=1S/C40H63NO10/c1-9-24-11-10-12-33(51-35-14-13-32(41-6)22(4)47-35)21(3)36(43)31-18-29-27(30(31)19-34(42)49-24)15-20(2)26-16-25(17-28(26)29)50-40-39(46-8)37(44)38(45-7)23(5)48-40/h15,18,21-30,32-33,35,37-41,44H,9-14,16-17,19H2,1-8H3/t21-,22-,23+,24+,25-,26+,27-,28-,29-,30+,32+,33+,35+,37-,38+,39-,40+/m1/s1.
What are the key properties of (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 717.94 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 165363654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).