Question 1

What is the IUPAC name of (17Z,19E,21S,22S,23R,24R,25R,26R,27S,28S,29E,32S)-22,24,26,33-tetrahydroxy-28-methoxy-17,21,23,27,32,36-hexamethyl-9-[4-(methylamino)piperidin-1-yl]-12,31,37,38-tetraoxa-5,15-diazaheptacyclo[23.11.1.12,14.132,35.03,34.04,13.06,11]nonatriaconta-1,3,5,8,10,13,17,19,29,33,35-undecaene-7,16,39-trione?

Accepted Answer

The IUPAC name of (17Z,19E,21S,22S,23R,24R,25R,26R,27S,28S,29E,32S)-22,24,26,33-tetrahydroxy-28-methoxy-17,21,23,27,32,36-hexamethyl-9-[4-(methylamino)piperidin-1-yl]-12,31,37,38-tetraoxa-5,15-diazaheptacyclo[23.11.1.12,14.132,35.03,34.04,13.06,11]nonatriaconta-1,3,5,8,10,13,17,19,29,33,35-undecaene-7,16,39-trione (CID 146406441) is (17Z,19E,21S,22S,23R,24R,25R,26R,27S,28S,29E,32S)-22,24,26,33-tetrahydroxy-28-methoxy-17,21,23,27,32,36-hexamethyl-9-[4-(methylamino)piperidin-1-yl]-12,31,37,38-tetraoxa-5,15-diazaheptacyclo[23.11.1.12,14.132,35.03,34.04,13.06,11]nonatriaconta-1,3,5,8,10,13,17,19,29,33,35-undecaene-7,16,39-trione.

Question 2

What is the SMILES notation for (17Z,19E,21S,22S,23R,24R,25R,26R,27S,28S,29E,32S)-22,24,26,33-tetrahydroxy-28-methoxy-17,21,23,27,32,36-hexamethyl-9-[4-(methylamino)piperidin-1-yl]-12,31,37,38-tetraoxa-5,15-diazaheptacyclo[23.11.1.12,14.132,35.03,34.04,13.06,11]nonatriaconta-1,3,5,8,10,13,17,19,29,33,35-undecaene-7,16,39-trione?

Accepted Answer

The canonical SMILES for (17Z,19E,21S,22S,23R,24R,25R,26R,27S,28S,29E,32S)-22,24,26,33-tetrahydroxy-28-methoxy-17,21,23,27,32,36-hexamethyl-9-[4-(methylamino)piperidin-1-yl]-12,31,37,38-tetraoxa-5,15-diazaheptacyclo[23.11.1.12,14.132,35.03,34.04,13.06,11]nonatriaconta-1,3,5,8,10,13,17,19,29,33,35-undecaene-7,16,39-trione is CNC1CCN(c2cc(=O)c3nc4c(oc3c2)c2c(=O)c3c5c(C)c6c(c34)=C(O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](O)[C@H](O5)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O6)CC1.

Question 3

What is the InChIKey of (17Z,19E,21S,22S,23R,24R,25R,26R,27S,28S,29E,32S)-22,24,26,33-tetrahydroxy-28-methoxy-17,21,23,27,32,36-hexamethyl-9-[4-(methylamino)piperidin-1-yl]-12,31,37,38-tetraoxa-5,15-diazaheptacyclo[23.11.1.12,14.132,35.03,34.04,13.06,11]nonatriaconta-1,3,5,8,10,13,17,19,29,33,35-undecaene-7,16,39-trione?

Accepted Answer

The InChIKey is UDACCNJBARBVRP-NOXZUIAOSA-N. The full InChI is InChI=1S/C46H54N4O12/c1-20-10-9-11-21(2)45(57)49-35-39(55)31-30(34-42(35)60-29-19-26(18-27(51)33(29)48-34)50-15-12-25(47-7)13-16-50)32-41-24(5)40(31)61-43(38(54)23(4)36(20)52)37(53)22(3)28(58-8)14-17-59-46(6,62-41)44(32)56/h9-11,14,17-20,22-23,25,28,36-38,43,47,52-54,56H,12-13,15-16H2,1-8H3,(H,49,57)/b10-9+,17-14+,21-11-/t20-,22+,23+,28-,36-,37+,38+,43-,46-/m0/s1.

Question 4

What are the key properties of (17Z,19E,21S,22S,23R,24R,25R,26R,27S,28S,29E,32S)-22,24,26,33-tetrahydroxy-28-methoxy-17,21,23,27,32,36-hexamethyl-9-[4-(methylamino)piperidin-1-yl]-12,31,37,38-tetraoxa-5,15-diazaheptacyclo[23.11.1.12,14.132,35.03,34.04,13.06,11]nonatriaconta-1,3,5,8,10,13,17,19,29,33,35-undecaene-7,16,39-trione?

Accepted Answer

(17Z,19E,21S,22S,23R,24R,25R,26R,27S,28S,29E,32S)-22,24,26,33-tetrahydroxy-28-methoxy-17,21,23,27,32,36-hexamethyl-9-[4-(methylamino)piperidin-1-yl]-12,31,37,38-tetraoxa-5,15-diazaheptacyclo[23.11.1.12,14.132,35.03,34.04,13.06,11]nonatriaconta-1,3,5,8,10,13,17,19,29,33,35-undecaene-7,16,39-trione has a molecular weight of 854.95 g/mol, XLogP of 3.60, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (17Z,19E,21S,22S,23R,24R,25R,26R,27S,28S,29E,32S)-22,24,26,33-tetrahydroxy-28-methoxy-17,21,23,27,32,36-hexamethyl-9-[4-(methylamino)piperidin-1-yl]-12,31,37,38-tetraoxa-5,15-diazaheptacyclo[23.11.1.12,14.132,35.03,34.04,13.06,11]nonatriaconta-1,3,5,8,10,13,17,19,29,33,35-undecaene-7,16,39-trione is sourced from PubChem (CID 146406441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	854.95
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

(17Z,19E,21S,22S,23R,24R,25R,26R,27S,28S,29E,32S)-22,24,26,33-tetrahydroxy-28-methoxy-17,21,23,27,32,36-hexamethyl-9-[4-(methylamino)piperidin-1-yl]-12,31,37,38-tetraoxa-5,15-diazaheptacyclo[23.11.1.12,14.132,35.03,34.04,13.06,11]nonatriaconta-1,3,5,8,10,13,17,19,29,33,35-undecaene-7,16,39-trione

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	(17Z,19E,21S,22S,23R,24R,25R,26R,27S,28S,29E,32S)-22,24,26,33-tetrahydroxy-28-methoxy-17,21,23,27,32,36-hexamethyl-9-[4-(methylamino)piperidin-1-yl]-12,31,37,38-tetraoxa-5,15-diazaheptacyclo[23.11.1.12,14.132,35.03,34.04,13.06,11]nonatriaconta-1,3,5,8,10,13,17,19,29,33,35-undecaene-7,16,39-trione
PubChem CID	146406441
Molecular Formula	C46H54N4O12
Molecular Weight	854.95 g/mol
Exact Mass	854.37
IUPAC Name	(17Z,19E,21S,22S,23R,24R,25R,26R,27S,28S,29E,32S)-22,24,26,33-tetrahydroxy-28-methoxy-17,21,23,27,32,36-hexamethyl-9-[4-(methylamino)piperidin-1-yl]-12,31,37,38-tetraoxa-5,15-diazaheptacyclo[23.11.1.12,14.132,35.03,34.04,13.06,11]nonatriaconta-1,3,5,8,10,13,17,19,29,33,35-undecaene-7,16,39-trione
SMILES	CNC1CCN(c2cc(=O)c3nc4c(oc3c2)c2c(=O)c3c5c(C)c6c(c34)=C(O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](O)[C@H](O5)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O6)CC1
InChI	InChI=1S/C46H54N4O12/c1-20-10-9-11-21(2)45(57)49-35-39(55)31-30(34-42(35)60-29-19-26(18-27(51)33(29)48-34)50-15-12-25(47-7)13-16-50)32-41-24(5)40(31)61-43(38(54)23(4)36(20)52)37(53)22(3)28(58-8)14-17-59-46(6,62-41)44(32)56/h9-11,14,17-20,22-23,25,28,36-38,43,47,52-54,56H,12-13,15-16H2,1-8H3,(H,49,57)/b10-9+,17-14+,21-11-/t20-,22+,23+,28-,36-,37+,38+,43-,46-/m0/s1
InChIKey	UDACCNJBARBVRP-NOXZUIAOSA-N
XLogP	3.60
TPSA	222.38 Å²
H-Bond Donors	6
H-Bond Acceptors	15
Rotatable Bonds	3
Heavy Atoms	62
Complexity	—