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

C48H75NO11 — CID 89024831

IUPAC(1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
SMILESC/C1=C\[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](O)C2)OC(=O)[C@@H]2CCCCN2C(=O)C[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](O)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)C[C@@H]1O
InChIInChI=1S/C48H75NO11/c1-29-13-9-8-10-14-30(2)40(51)25-37-18-16-35(7)48(58,60-37)28-46(56)49-20-12-11-15-38(49)47(57)59-45(34(6)23-36-17-19-39(50)44(55)24-36)27-43(54)33(5)22-32(4)42(53)26-41(52)31(3)21-29/h8-10,13-14,22,29,31,33-40,42,44-45,50-51,53,55,58H,11-12,15-21,23-28H2,1-7H3/b10-8+,13-9-,30-14+,32-22+/t29-,31-,33-,34-,35-,36+,37+,38+,39-,40+,42+,44-,45+,48+/m1/s1
InChIKeyASIMJELWCFGQLM-PWAMVDKOSA-N
MW842.12 g/mol
LogP6.07
Rot. Bonds3

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

(1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone (PubChem CID 89024831) has the molecular formula C48H75NO11 and a molecular weight of 842.12 g/mol. Its IUPAC name is (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone.

Molecular Properties

Compound Name(1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
PubChem CID89024831
Molecular FormulaC48H75NO11
Molecular Weight842.12 g/mol
Exact Mass841.53
IUPAC Name(1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
SMILESC/C1=C\[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](O)C2)OC(=O)[C@@H]2CCCCN2C(=O)C[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](O)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)C[C@@H]1O
InChIInChI=1S/C48H75NO11/c1-29-13-9-8-10-14-30(2)40(51)25-37-18-16-35(7)48(58,60-37)28-46(56)49-20-12-11-15-38(49)47(57)59-45(34(6)23-36-17-19-39(50)44(55)24-36)27-43(54)33(5)22-32(4)42(53)26-41(52)31(3)21-29/h8-10,13-14,22,29,31,33-40,42,44-45,50-51,53,55,58H,11-12,15-21,23-28H2,1-7H3/b10-8+,13-9-,30-14+,32-22+/t29-,31-,33-,34-,35-,36+,37+,38+,39-,40+,42+,44-,45+,48+/m1/s1
InChIKeyASIMJELWCFGQLM-PWAMVDKOSA-N
XLogP6.07
TPSA191.13 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.12
LogP ≤ 56.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
CID 10102150
(1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
CID 10033643
1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-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 74045012
(16E,24E,26E,28E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)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 6441963
(12S,15R,16E,23S,24Z,26E,28E,30S,32S)-1,18-dihydroxy-12-[(2R)-1-[(3S)-4-hydroxy-3-methoxycyclohexyl]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 22829214
(1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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 163709814
(1R,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-11-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,17,29-trihydroxy-18-methoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone
CID 71052975
(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-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 131667537
(1R,9S,12S,16E,18S,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 23228558
(1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione
CID 121425925
(1R,2S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone;(1R,2R,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
CID 158239470
(9S,12S,15S,16Z,18R,19S,21R,23S,24Z,30S,32S,35R)-12-[(2R)-1-[(1R,3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-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 153274928

Frequently Asked Questions

What is the IUPAC name of (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?
The IUPAC name of (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone (CID 89024831) is (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone.
What is the SMILES notation for (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?
The canonical SMILES for (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone is C/C1=C\[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](O)C2)OC(=O)[C@@H]2CCCCN2C(=O)C[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](O)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)C[C@@H]1O.
What is the InChIKey of (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?
The InChIKey is ASIMJELWCFGQLM-PWAMVDKOSA-N. The full InChI is InChI=1S/C48H75NO11/c1-29-13-9-8-10-14-30(2)40(51)25-37-18-16-35(7)48(58,60-37)28-46(56)49-20-12-11-15-38(49)47(57)59-45(34(6)23-36-17-19-39(50)44(55)24-36)27-43(54)33(5)22-32(4)42(53)26-41(52)31(3)21-29/h8-10,13-14,22,29,31,33-40,42,44-45,50-51,53,55,58H,11-12,15-21,23-28H2,1-7H3/b10-8+,13-9-,30-14+,32-22+/t29-,31-,33-,34-,35-,36+,37+,38+,39-,40+,42+,44-,45+,48+/m1/s1.
What are the key properties of (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?
(1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone has a molecular weight of 842.12 g/mol, XLogP of 6.07, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone is sourced from PubChem (CID 89024831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).