(1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione

C42H65N3O10S — CID 152857647

IUPAC(1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-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]3[C@@H]4C[C@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]4c4[nH]c(=S)[nH]c4[C@H]3[C@@H]2CC(=O)O1
InChIInChI=1S/C42H65N3O10S/c1-10-23-12-11-13-31(55-33-15-14-30(45(5)6)21(3)51-33)20(2)37(47)29-18-26-25-16-24(54-41-40(50-9)39(49-8)38(48-7)22(4)52-41)17-28(25)35-36(44-42(56)43-35)34(26)27(29)19-32(46)53-23/h18,20-28,30-31,33-34,38-41H,10-17,19H2,1-9H3,(H2,43,44,56)/t20-,21?,22?,23+,24+,25+,26+,27-,28-,30+,31+,33+,34-,38+,39?,40+,41+/m1/s1
InChIKeyTWWTWOOHDTUFMR-ULXZHLGUSA-N
MW804.06 g/mol
LogP5.95
Rot. Bonds9

About (1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione

(1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione (PubChem CID 152857647) has the molecular formula C42H65N3O10S and a molecular weight of 804.06 g/mol. Its IUPAC name is (1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione.

Molecular Properties

Compound Name(1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione
PubChem CID152857647
Molecular FormulaC42H65N3O10S
Molecular Weight804.06 g/mol
Exact Mass803.44
IUPAC Name(1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-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]3[C@@H]4C[C@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]4c4[nH]c(=S)[nH]c4[C@H]3[C@@H]2CC(=O)O1
InChIInChI=1S/C42H65N3O10S/c1-10-23-12-11-13-31(55-33-15-14-30(45(5)6)21(3)51-33)20(2)37(47)29-18-26-25-16-24(54-41-40(50-9)39(49-8)38(48-7)22(4)52-41)17-28(25)35-36(44-42(56)43-35)34(26)27(29)19-32(46)53-23/h18,20-28,30-31,33-34,38-41H,10-17,19H2,1-9H3,(H2,43,44,56)/t20-,21?,22?,23+,24+,25+,26+,27-,28-,30+,31+,33+,34-,38+,39?,40+,41+/m1/s1
InChIKeyTWWTWOOHDTUFMR-ULXZHLGUSA-N
XLogP5.95
TPSA142.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.06
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione?
The IUPAC name of (1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione (CID 152857647) is (1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione.
What is the SMILES notation for (1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione?
The canonical SMILES for (1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-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]3[C@@H]4C[C@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]4c4[nH]c(=S)[nH]c4[C@H]3[C@@H]2CC(=O)O1.
What is the InChIKey of (1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione?
The InChIKey is TWWTWOOHDTUFMR-ULXZHLGUSA-N. The full InChI is InChI=1S/C42H65N3O10S/c1-10-23-12-11-13-31(55-33-15-14-30(45(5)6)21(3)51-33)20(2)37(47)29-18-26-25-16-24(54-41-40(50-9)39(49-8)38(48-7)22(4)52-41)17-28(25)35-36(44-42(56)43-35)34(26)27(29)19-32(46)53-23/h18,20-28,30-31,33-34,38-41H,10-17,19H2,1-9H3,(H2,43,44,56)/t20-,21?,22?,23+,24+,25+,26+,27-,28-,30+,31+,33+,34-,38+,39?,40+,41+/m1/s1.
What are the key properties of (1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione?
(1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione has a molecular weight of 804.06 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,10S,12S,13R,17R,18S,22S)-18-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-22-ethyl-17-methyl-5-sulfanylidene-10-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-23-oxa-4,6-diazapentacyclo[13.10.0.02,13.03,7.08,12]pentacosa-3(7),14-diene-16,24-dione is sourced from PubChem (CID 152857647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).