(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione

C51H66N4O13 — CID 136510674

IUPAC(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione
SMILESCCOc1c(C)cc(N2CCN(CCOC)CC2)c2nc3c(oc12)c1c(O)c2c(=O)c(C)c4c(c23)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N1)O4
InChIInChI=1S/C51H66N4O13/c1-12-65-45-27(4)24-32(55-19-17-54(18-20-55)21-23-63-10)37-48(45)67-47-38(52-37)34-35-43(59)31(8)46-36(34)49(61)51(9,68-46)66-22-16-33(64-11)28(5)41(57)30(7)42(58)29(6)40(56)25(2)14-13-15-26(3)50(62)53-39(47)44(35)60/h13-16,22,24-25,28-30,33,40-42,56-58,60H,12,17-21,23H2,1-11H3,(H,53,62)/b14-13+,22-16+,26-15-/t25-,28+,29+,30-,33-,40-,41+,42+,51-/m0/s1
InChIKeyFMALNBLYNIOENX-NKESYATHSA-N
MW943.10 g/mol
LogP5.90
Rot. Bonds7

About (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione

(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione (PubChem CID 136510674) has the molecular formula C51H66N4O13 and a molecular weight of 943.10 g/mol. Its IUPAC name is (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione.

Molecular Properties

Compound Name(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione
PubChem CID136510674
Molecular FormulaC51H66N4O13
Molecular Weight943.10 g/mol
Exact Mass942.46
IUPAC Name(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione
SMILESCCOc1c(C)cc(N2CCN(CCOC)CC2)c2nc3c(oc12)c1c(O)c2c(=O)c(C)c4c(c23)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N1)O4
InChIInChI=1S/C51H66N4O13/c1-12-65-45-27(4)24-32(55-19-17-54(18-20-55)21-23-63-10)37-48(45)67-47-38(52-37)34-35-43(59)31(8)46-36(34)49(61)51(9,68-46)66-22-16-33(64-11)28(5)41(57)30(7)42(58)29(6)40(56)25(2)14-13-15-26(3)50(62)53-39(47)44(35)60/h13-16,22,24-25,28-30,33,40-42,56-58,60H,12,17-21,23H2,1-11H3,(H,53,62)/b14-13+,22-16+,26-15-/t25-,28+,29+,30-,33-,40-,41+,42+,51-/m0/s1
InChIKeyFMALNBLYNIOENX-NKESYATHSA-N
XLogP5.90
TPSA222.82 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.10
LogP ≤ 55.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione?
The IUPAC name of (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione (CID 136510674) is (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione.
What is the SMILES notation for (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione?
The canonical SMILES for (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione is CCOc1c(C)cc(N2CCN(CCOC)CC2)c2nc3c(oc12)c1c(O)c2c(=O)c(C)c4c(c23)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N1)O4.
What is the InChIKey of (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione?
The InChIKey is FMALNBLYNIOENX-NKESYATHSA-N. The full InChI is InChI=1S/C51H66N4O13/c1-12-65-45-27(4)24-32(55-19-17-54(18-20-55)21-23-63-10)37-48(45)67-47-38(52-37)34-35-43(59)31(8)46-36(34)49(61)51(9,68-46)66-22-16-33(64-11)28(5)41(57)30(7)42(58)29(6)40(56)25(2)14-13-15-26(3)50(62)53-39(47)44(35)60/h13-16,22,24-25,28-30,33,40-42,56-58,60H,12,17-21,23H2,1-11H3,(H,53,62)/b14-13+,22-16+,26-15-/t25-,28+,29+,30-,33-,40-,41+,42+,51-/m0/s1.
What are the key properties of (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione?
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione has a molecular weight of 943.10 g/mol, XLogP of 5.90, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-29-ethoxy-13,15,17,37-tetrahydroxy-11-methoxy-32-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22,30-octamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaene-2,6,23-trione is sourced from PubChem (CID 136510674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).