(1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C52H79N5O12 — CID 174100955

IUPAC(1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILESCO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](CO)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](CO)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C
InChIInChI=1S/C52H79N5O12/c1-31-14-10-9-11-15-32(2)45(67-8)26-40-19-17-37(7)52(66,69-40)49(63)50(64)56-21-13-12-16-43(56)51(65)68-46(34(4)24-38-18-20-42(39(25-38)28-58)57-30-53-54-55-57)27-44(60)33(3)23-36(6)48(62)41(29-59)47(61)35(5)22-31/h9-11,14-15,23,30-31,33-35,37-43,45-46,48,58-59,62,66H,12-13,16-22,24-29H2,1-8H3/b11-9?,14-10+,32-15?,36-23-/t31-,33-,34-,35-,37-,38+,39+,40+,41+,42+,43+,45+,46?,48-,52-/m1/s1
InChIKeyWOFVFOMNGBCRPX-UXENTCPJSA-N
MW966.23 g/mol
LogP5.23
Rot. Bonds7

About (1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 174100955) has the molecular formula C52H79N5O12 and a molecular weight of 966.23 g/mol. Its IUPAC name is (1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

Compound Name(1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID174100955
Molecular FormulaC52H79N5O12
Molecular Weight966.23 g/mol
Exact Mass965.57
IUPAC Name(1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILESCO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](CO)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](CO)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C
InChIInChI=1S/C52H79N5O12/c1-31-14-10-9-11-15-32(2)45(67-8)26-40-19-17-37(7)52(66,69-40)49(63)50(64)56-21-13-12-16-43(56)51(65)68-46(34(4)24-38-18-20-42(39(25-38)28-58)57-30-53-54-55-57)27-44(60)33(3)23-36(6)48(62)41(29-59)47(61)35(5)22-31/h9-11,14-15,23,30-31,33-35,37-43,45-46,48,58-59,62,66H,12-13,16-22,24-29H2,1-8H3/b11-9?,14-10+,32-15?,36-23-/t31-,33-,34-,35-,37-,38+,39+,40+,41+,42+,43+,45+,46?,48-,52-/m1/s1
InChIKeyWOFVFOMNGBCRPX-UXENTCPJSA-N
XLogP5.23
TPSA240.80 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.23
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The IUPAC name of (1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 174100955) is (1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.
What is the SMILES notation for (1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The canonical SMILES for (1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](CO)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](CO)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.
What is the InChIKey of (1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The InChIKey is WOFVFOMNGBCRPX-UXENTCPJSA-N. The full InChI is InChI=1S/C52H79N5O12/c1-31-14-10-9-11-15-32(2)45(67-8)26-40-19-17-37(7)52(66,69-40)49(63)50(64)56-21-13-12-16-43(56)51(65)68-46(34(4)24-38-18-20-42(39(25-38)28-58)57-30-53-54-55-57)27-44(60)33(3)23-36(6)48(62)41(29-59)47(61)35(5)22-31/h9-11,14-15,23,30-31,33-35,37-43,45-46,48,58-59,62,66H,12-13,16-22,24-29H2,1-8H3/b11-9?,14-10+,32-15?,36-23-/t31-,33-,34-,35-,37-,38+,39+,40+,41+,42+,43+,45+,46?,48-,52-/m1/s1.
What are the key properties of (1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
(1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 966.23 g/mol, XLogP of 5.23, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-12-[(2R)-1-[(1R,3R,4S)-3-(hydroxymethyl)-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 174100955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).