(1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C46H75NO13 — CID 156528362

IUPAC(1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILESCO[C@H]1C[C@@H](C)[C@@]2(O)O[C@H]1[C@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CCOC(C)C)C(=O)C[C@H](O)[C@@H](C)[C@H](/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1)OC(=O)[C@@H]1CCCCN1C(=O)C2=O
InChIInChI=1S/C46H75NO13/c1-26(2)58-18-16-33-20-27(3)19-28(4)21-39(56-9)42-40(57-10)23-30(6)46(54,60-42)43(51)44(52)47-17-12-11-13-34(47)45(53)59-41(31(7)36(49)25-37(33)50)29(5)22-32-14-15-35(48)38(24-32)55-8/h20,22,26,28,30-36,38-42,48-49,54H,11-19,21,23-25H2,1-10H3/b27-20+,29-22+/t28-,30+,31+,32-,33+,34-,35+,36-,38+,39+,40-,41-,42-,46+/m0/s1
InChIKeyUYLRZXDANYDEOM-BNFASWLXSA-N
MW850.10 g/mol
LogP4.88
Rot. Bonds9

About (1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

(1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 156528362) has the molecular formula C46H75NO13 and a molecular weight of 850.10 g/mol. Its IUPAC name is (1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

Compound Name(1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
PubChem CID156528362
Molecular FormulaC46H75NO13
Molecular Weight850.10 g/mol
Exact Mass849.52
IUPAC Name(1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILESCO[C@H]1C[C@@H](C)[C@@]2(O)O[C@H]1[C@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CCOC(C)C)C(=O)C[C@H](O)[C@@H](C)[C@H](/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1)OC(=O)[C@@H]1CCCCN1C(=O)C2=O
InChIInChI=1S/C46H75NO13/c1-26(2)58-18-16-33-20-27(3)19-28(4)21-39(56-9)42-40(57-10)23-30(6)46(54,60-42)43(51)44(52)47-17-12-11-13-34(47)45(53)59-41(31(7)36(49)25-37(33)50)29(5)22-32-14-15-35(48)38(24-32)55-8/h20,22,26,28,30-36,38-42,48-49,54H,11-19,21,23-25H2,1-10H3/b27-20+,29-22+/t28-,30+,31+,32-,33+,34-,35+,36-,38+,39+,40-,41-,42-,46+/m0/s1
InChIKeyUYLRZXDANYDEOM-BNFASWLXSA-N
XLogP4.88
TPSA187.59 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.10
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone with MolForge

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

Launch Full Analysis

Related Compounds

(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[4-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]butyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 10701736
(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 131667997
(1R,9R,12S,13R,14R,17R,21S,23S,24R,25R,27R)-17-ethyl-1,14-dihydroxy-12-[(Z)-1-[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 124921593
(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 140893616
(1R,9S,12S,13R,14S,17S,18E,21S,23R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 59189011
(1R,9R,12S,13R,14R,17R,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(Z)-1-[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 124921594
(1S,9R,12R,13R,14S,17S,21R,23R,24R,25R,27S)-17-ethyl-1,14-dihydroxy-12-[1-[(1R,3S,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 162983140
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 10963840
(1S,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 76971980
(1R,9S,12S,13R,14S,17S,21S,23R,24R,25R,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1S,3S,4S)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 154825563
(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[(E)-4-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]but-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 10057374
16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone
CID 85057840

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?
The IUPAC name of (1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 156528362) is (1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.
What is the SMILES notation for (1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?
The canonical SMILES for (1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CO[C@H]1C[C@@H](C)[C@@]2(O)O[C@H]1[C@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CCOC(C)C)C(=O)C[C@H](O)[C@@H](C)[C@H](/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1)OC(=O)[C@@H]1CCCCN1C(=O)C2=O.
What is the InChIKey of (1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?
The InChIKey is UYLRZXDANYDEOM-BNFASWLXSA-N. The full InChI is InChI=1S/C46H75NO13/c1-26(2)58-18-16-33-20-27(3)19-28(4)21-39(56-9)42-40(57-10)23-30(6)46(54,60-42)43(51)44(52)47-17-12-11-13-34(47)45(53)59-41(31(7)36(49)25-37(33)50)29(5)22-32-14-15-35(48)38(24-32)55-8/h20,22,26,28,30-36,38-42,48-49,54H,11-19,21,23-25H2,1-10H3/b27-20+,29-22+/t28-,30+,31+,32-,33+,34-,35+,36-,38+,39+,40-,41-,42-,46+/m0/s1.
What are the key properties of (1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?
(1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 850.10 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12R,13R,14S,17R,18E,21S,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(2-propan-2-yloxyethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 156528362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).