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

C47H69NO10 — CID 154031113

IUPAC(1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-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](N(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@@H]3C(C=C(c4ccccc4)C4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)C5OC)C[C@H]43)[C@@H]2CC(=O)O1
InChIInChI=1S/C47H69NO10/c1-10-30-17-14-18-40(58-42-20-19-39(48(5)6)27(3)54-42)26(2)43(50)38-24-36-34-22-31(57-47-46(53-9)45(52-8)44(51-7)28(4)55-47)21-33(34)32(29-15-12-11-13-16-29)23-35(36)37(38)25-41(49)56-30/h11-13,15-16,23-24,26-28,30-31,33-37,39-40,42,44-47H,10,14,17-22,25H2,1-9H3/t26-,27?,28?,30+,31-,33?,34-,35?,36+,37+,39+,40+,42+,44+,45?,46?,47+/m1/s1
InChIKeySXFQSDUWCJCDFW-FONQOGDYSA-N
MW808.07 g/mol
LogP7.01
Rot. Bonds10

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

(1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 154031113) has the molecular formula C47H69NO10 and a molecular weight of 808.07 g/mol. Its IUPAC name is (1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

Compound Name(1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID154031113
Molecular FormulaC47H69NO10
Molecular Weight808.07 g/mol
Exact Mass807.49
IUPAC Name(1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-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](N(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@@H]3C(C=C(c4ccccc4)C4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)C5OC)C[C@H]43)[C@@H]2CC(=O)O1
InChIInChI=1S/C47H69NO10/c1-10-30-17-14-18-40(58-42-20-19-39(48(5)6)27(3)54-42)26(2)43(50)38-24-36-34-22-31(57-47-46(53-9)45(52-8)44(51-7)28(4)55-47)21-33(34)32(29-15-12-11-13-16-29)23-35(36)37(38)25-41(49)56-30/h11-13,15-16,23-24,26-28,30-31,33-37,39-40,42,44-47H,10,14,17-22,25H2,1-9H3/t26-,27?,28?,30+,31-,33?,34-,35?,36+,37+,39+,40+,42+,44+,45?,46?,47+/m1/s1
InChIKeySXFQSDUWCJCDFW-FONQOGDYSA-N
XLogP7.01
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.07
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-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,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The IUPAC name of (1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 154031113) is (1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-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,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The canonical SMILES for (1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-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](N(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@@H]3C(C=C(c4ccccc4)C4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)C5OC)C[C@H]43)[C@@H]2CC(=O)O1.
What is the InChIKey of (1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is SXFQSDUWCJCDFW-FONQOGDYSA-N. The full InChI is InChI=1S/C47H69NO10/c1-10-30-17-14-18-40(58-42-20-19-39(48(5)6)27(3)54-42)26(2)43(50)38-24-36-34-22-31(57-47-46(53-9)45(52-8)44(51-7)28(4)55-47)21-33(34)32(29-15-12-11-13-16-29)23-35(36)37(38)25-41(49)56-30/h11-13,15-16,23-24,26-28,30-31,33-37,39-40,42,44-47H,10,14,17-22,25H2,1-9H3/t26-,27?,28?,30+,31-,33?,34-,35?,36+,37+,39+,40+,42+,44+,45?,46?,47+/m1/s1.
What are the key properties of (1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
(1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 808.07 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 154031113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).