[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate — IUPAC name, SMILES, InChIKey & properties

Name: [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate (PubChem CID 135912564) has the molecular formula C49H60N4O13 and a molecular weight of 913.03 g/mol. Its IUPAC name is [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate.

Molecular Properties

Compound Name	[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
PubChem CID	135912564
Molecular Formula	C49H60N4O13
Molecular Weight	913.03 g/mol
Exact Mass	912.42
IUPAC Name	[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
SMILES	CCN1CCN(c2cc(=O)c3nc4c(oc3c2)c2c(=O)c3c(O)c(C)c5c(c34)=C(O)[C@@](C)(O/C=C\[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)N2)O5)CC1
InChI	InChI=1S/C49H60N4O13/c1-11-52-16-18-53(19-17-52)30-21-31(55)37-33(22-30)65-46-38(50-37)34-35-42(58)28(7)45-36(34)47(60)49(9,66-45)63-20-15-32(62-10)25(4)44(64-29(8)54)27(6)41(57)26(5)40(56)23(2)13-12-14-24(3)48(61)51-39(46)43(35)59/h12-15,20-23,25-27,32,40-41,44,56-58,60H,11,16-19H2,1-10H3,(H,51,61)/b13-12+,20-15-,24-14+/t23-,25+,26+,27+,32-,40-,41+,44+,49-/m0/s1
InChIKey	RSGFXVPMCMCRDH-IVPKZQOCSA-N
XLogP	4.70
TPSA	230.66 Å²
H-Bond Donors	5
H-Bond Acceptors	16
Rotatable Bonds	4
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.03
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate (CID 135912564) is [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate is CCN1CCN(c2cc(=O)c3nc4c(oc3c2)c2c(=O)c3c(O)c(C)c5c(c34)=C(O)[C@@](C)(O/C=C\[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)N2)O5)CC1.

What is the InChIKey of [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The InChIKey is RSGFXVPMCMCRDH-IVPKZQOCSA-N. The full InChI is InChI=1S/C49H60N4O13/c1-11-52-16-18-53(19-17-52)30-21-31(55)37-33(22-30)65-46-38(50-37)34-35-42(58)28(7)45-36(34)47(60)49(9,66-45)63-20-15-32(62-10)25(4)44(64-29(8)54)27(6)41(57)26(5)40(56)23(2)13-12-14-24(3)48(61)51-39(46)43(35)59/h12-15,20-23,25-27,32,40-41,44,56-58,60H,11,16-19H2,1-10H3,(H,51,61)/b13-12+,20-15-,24-14+/t23-,25+,26+,27+,32-,40-,41+,44+,49-/m0/s1.

What are the key properties of [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

Where does this data come from?

All data for [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate is sourced from PubChem (CID 135912564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).