(1S,7S,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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

C47H68ClNO10 — CID 140905104

IUPAC(1S,7S,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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(c4cccc(Cl)c4)=CC4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]43)[C@@H]2CC(=O)O1
InChIInChI=1S/C47H68ClNO10/c1-10-31-15-12-16-39(59-41-18-17-38(49(5)6)26(3)55-41)25(2)43(51)37-23-35-33-22-32(58-47-46(54-9)45(53-8)44(52-7)27(4)56-47)20-29(33)21-34(28-13-11-14-30(48)19-28)42(35)36(37)24-40(50)57-31/h11,13-14,19,21,23,25-27,29,31-33,35-36,38-39,41-42,44-47H,10,12,15-18,20,22,24H2,1-9H3/t25-,26?,27?,29?,31+,32-,33-,35+,36-,38+,39+,41+,42?,44+,45?,46+,47+/m1/s1
InChIKeyMRGJBKLTHARWHR-INIXGFTOSA-N
MW842.51 g/mol
LogP7.67
Rot. Bonds10

About (1S,7S,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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 140905104) has the molecular formula C47H68ClNO10 and a molecular weight of 842.51 g/mol. Its IUPAC name is (1S,7S,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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 CID140905104
Molecular FormulaC47H68ClNO10
Molecular Weight842.51 g/mol
Exact Mass841.45
IUPAC Name(1S,7S,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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(c4cccc(Cl)c4)=CC4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]43)[C@@H]2CC(=O)O1
InChIInChI=1S/C47H68ClNO10/c1-10-31-15-12-16-39(59-41-18-17-38(49(5)6)26(3)55-41)25(2)43(51)37-23-35-33-22-32(58-47-46(54-9)45(53-8)44(52-7)27(4)56-47)20-29(33)21-34(28-13-11-14-30(48)19-28)42(35)36(37)24-40(50)57-31/h11,13-14,19,21,23,25-27,29,31-33,35-36,38-39,41-42,44-47H,10,12,15-18,20,22,24H2,1-9H3/t25-,26?,27?,29?,31+,32-,33-,35+,36-,38+,39+,41+,42?,44+,45?,46+,47+/m1/s1
InChIKeyMRGJBKLTHARWHR-INIXGFTOSA-N
XLogP7.67
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.51
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (1S,7S,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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 140905104) is (1S,7S,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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(c4cccc(Cl)c4)=CC4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]43)[C@@H]2CC(=O)O1.
What is the InChIKey of (1S,7S,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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 MRGJBKLTHARWHR-INIXGFTOSA-N. The full InChI is InChI=1S/C47H68ClNO10/c1-10-31-15-12-16-39(59-41-18-17-38(49(5)6)26(3)55-41)25(2)43(51)37-23-35-33-22-32(58-47-46(54-9)45(53-8)44(52-7)27(4)56-47)20-29(33)21-34(28-13-11-14-30(48)19-28)42(35)36(37)24-40(50)57-31/h11,13-14,19,21,23,25-27,29,31-33,35-36,38-39,41-42,44-47H,10,12,15-18,20,22,24H2,1-9H3/t25-,26?,27?,29?,31+,32-,33-,35+,36-,38+,39+,41+,42?,44+,45?,46+,47+/m1/s1.
What are the key properties of (1S,7S,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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 842.51 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9R,10R,14R,15S,19S)-3-(3-chlorophenyl)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3S,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 140905104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).