Question 1

What is the IUPAC name of (1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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?

Accepted Answer

The IUPAC name of (1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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 87526377) is (1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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.

Question 2

What is the SMILES notation for (1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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?

Accepted Answer

The canonical SMILES for (1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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 is CO[C@H]1C[C@@H](C)C/C(C)=C/C(C/C=C/c2ccc(C(C)=O)cc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](CO)C2)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C.

Question 3

What is the InChIKey of (1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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?

Accepted Answer

The InChIKey is UCCYMVKLUJOZHQ-WDJVTPAPSA-N. The full InChI is InChI=1S/C52H75NO13/c1-30-22-31(2)24-45(63-7)48-46(64-8)26-33(4)52(62,66-48)49(59)50(60)53-21-10-9-14-41(53)51(61)65-47(32(3)25-37-17-20-42(56)40(27-37)29-54)34(5)43(57)28-44(58)39(23-30)13-11-12-36-15-18-38(19-16-36)35(6)55/h11-12,15-16,18-19,23,25,31,33-34,37,39-43,45-48,54,56-57,62H,9-10,13-14,17,20-22,24,26-29H2,1-8H3/b12-11+,30-23+,32-25+/t31-,33+,34+,37-,39?,40-,41?,42+,43-,45-,46-,47+,48+,52+/m0/s1.

Question 4

What are the key properties of (1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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?

Accepted Answer

(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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 has a molecular weight of 922.17 g/mol, XLogP of 5.96, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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 is sourced from PubChem (CID 87526377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	922.17
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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

About (1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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
PubChem CID	87526377
Molecular Formula	C52H75NO13
Molecular Weight	922.17 g/mol
Exact Mass	921.52
IUPAC Name	(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-17-[(E)-3-(4-acetylphenyl)prop-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]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
SMILES	CO[C@H]1C[C@@H](C)C/C(C)=C/C(C/C=C/c2ccc(C(C)=O)cc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](CO)C2)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChI	InChI=1S/C52H75NO13/c1-30-22-31(2)24-45(63-7)48-46(64-8)26-33(4)52(62,66-48)49(59)50(60)53-21-10-9-14-41(53)51(61)65-47(32(3)25-37-17-20-42(56)40(27-37)29-54)34(5)43(57)28-44(58)39(23-30)13-11-12-36-15-18-38(19-16-36)35(6)55/h11-12,15-16,18-19,23,25,31,33-34,37,39-43,45-48,54,56-57,62H,9-10,13-14,17,20-22,24,26-29H2,1-8H3/b12-11+,30-23+,32-25+/t31-,33+,34+,37-,39?,40-,41?,42+,43-,45-,46-,47+,48+,52+/m0/s1
InChIKey	UCCYMVKLUJOZHQ-WDJVTPAPSA-N
XLogP	5.96
TPSA	206.43 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	9
Heavy Atoms	66
Complexity	—