Question 1

What is the IUPAC name of (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(2-phenylethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

Accepted Answer

The IUPAC name of (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(2-phenylethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (CID 163514221) is (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(2-phenylethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.

Question 2

What is the SMILES notation for (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(2-phenylethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

Accepted Answer

The canonical SMILES for (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(2-phenylethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is C=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(OCCc2ccccc2)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC.

Question 3

What is the InChIKey of (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(2-phenylethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

Accepted Answer

The InChIKey is PUCSYKHGZFIMIV-XIECOSHISA-N. The full InChI is InChI=1S/C59H87NO12/c1-37-19-13-11-14-20-38(2)51(70-30-28-45-21-15-12-16-22-45)35-47-26-24-43(7)59(67,72-47)56(64)57(65)60-29-18-17-23-48(60)58(66)71-52(41(5)33-46-25-27-49(61)53(34-46)68-9)36-50(62)40(4)32-42(6)54(63)55(69-10)44(8)39(3)31-37/h11-16,19-22,32,37,39-41,43,46-49,51-55,61,63,67H,8,17-18,23-31,33-36H2,1-7,9-10H3/b14-11+,19-13-,38-20+,42-32+/t37-,39-,40-,41-,43-,46+,47+,48?,49-,51?,52+,53-,54-,55+,59-/m1/s1.

Question 4

What are the key properties of (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(2-phenylethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

Accepted Answer

(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(2-phenylethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone has a molecular weight of 1002.34 g/mol, XLogP of 8.78, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(2-phenylethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is sourced from PubChem (CID 163514221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1002.34
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(2-phenylethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
PubChem CID	163514221
Molecular Formula	C59H87NO12
Molecular Weight	1002.34 g/mol
Exact Mass	1001.62
IUPAC Name	(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(2-phenylethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
SMILES	C=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(OCCc2ccccc2)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC
InChI	InChI=1S/C59H87NO12/c1-37-19-13-11-14-20-38(2)51(70-30-28-45-21-15-12-16-22-45)35-47-26-24-43(7)59(67,72-47)56(64)57(65)60-29-18-17-23-48(60)58(66)71-52(41(5)33-46-25-27-49(61)53(34-46)68-9)36-50(62)40(4)32-42(6)54(63)55(69-10)44(8)39(3)31-37/h11-16,19-22,32,37,39-41,43,46-49,51-55,61,63,67H,8,17-18,23-31,33-36H2,1-7,9-10H3/b14-11+,19-13-,38-20+,42-32+/t37-,39-,40-,41-,43-,46+,47+,48?,49-,51?,52+,53-,54-,55+,59-/m1/s1
InChIKey	PUCSYKHGZFIMIV-XIECOSHISA-N
XLogP	8.78
TPSA	178.36 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	72
Complexity	—