(7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione — IUPAC name, SMILES, InChIKey & properties

Name: (7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione

(7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione (PubChem CID 163474858) has the molecular formula C50H59IN4O12 and a molecular weight of 1034.94 g/mol. Its IUPAC name is (7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione.

Molecular Properties

Compound Name	(7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione
PubChem CID	163474858
Molecular Formula	C50H59IN4O12
Molecular Weight	1034.94 g/mol
Exact Mass	1034.32
IUPAC Name	(7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione
SMILES	C#C[C@@H]1[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(N7CCN(CC(C)I)CC7)cc(OC)c6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)(C)[C@H](C)[C@H](O)C(O)[C@@H]1OC
InChI	InChI=1S/C50H59IN4O12/c1-12-30-31(62-9)15-21-65-50(8)47(60)36-34-35(40(56)27(4)44(36)67-50)42(58)39(53-48(61)25(2)14-13-16-49(6,7)28(5)41(57)43(59)45(30)64-11)46-38(34)52-37-32(63-10)22-29(23-33(37)66-46)55-19-17-54(18-20-55)24-26(3)51/h1,13-16,21-23,26,28,30-31,41,43,45,57-59H,17-20,24H2,2-11H3,(H,53,61)/b16-13+,21-15+,25-14-/t26?,28-,30-,31+,41+,43?,45-,50+/m1/s1
InChIKey	YKXZBWNAMNZLLS-YOSSWMJCSA-N
XLogP	6.40
TPSA	202.59 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	6
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.94
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione?

The IUPAC name of (7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione (CID 163474858) is (7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione.

What is the SMILES notation for (7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione?

The canonical SMILES for (7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione is C#C[C@@H]1[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(N7CCN(CC(C)I)CC7)cc(OC)c6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)(C)[C@H](C)[C@H](O)C(O)[C@@H]1OC.

What is the InChIKey of (7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione?

The InChIKey is YKXZBWNAMNZLLS-YOSSWMJCSA-N. The full InChI is InChI=1S/C50H59IN4O12/c1-12-30-31(62-9)15-21-65-50(8)47(60)36-34-35(40(56)27(4)44(36)67-50)42(58)39(53-48(61)25(2)14-13-16-49(6,7)28(5)41(57)43(59)45(30)64-11)46-38(34)52-37-32(63-10)22-29(23-33(37)66-46)55-19-17-54(18-20-55)24-26(3)51/h1,13-16,21-23,26,28,30-31,41,43,45,57-59H,17-20,24H2,2-11H3,(H,53,61)/b16-13+,21-15+,25-14-/t26?,28-,30-,31+,41+,43?,45-,50+/m1/s1.

What are the key properties of (7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione?

Where does this data come from?

All data for (7S,9E,11S,12R,13R,15S,16S,18E,20Z)-12-ethynyl-14,15,36-trihydroxy-29-[4-(2-iodopropyl)piperazin-1-yl]-11,13,31-trimethoxy-3,7,16,17,17,21-hexamethyl-8,26,37-trioxa-23,33-diazahexacyclo[22.11.1.14,7.05,35.025,34.027,32]heptatriaconta-1(36),3,5(35),9,18,20,24,27(32),28,30,33-undecaene-2,6,22-trione is sourced from PubChem (CID 163474858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).