(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione

C42H51N3O9 — CID 118424466

IUPAC(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione
SMILESC/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](CO)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC1=O
InChIInChI=1S/C42H51N3O9/c1-19-13-15-45-28(17-19)43-32-29-30-37(49)26(8)39-31(29)40(51)42(9,54-39)53-16-14-27(18-46)23(5)22(4)24(6)36(48)25(7)35(47)20(2)11-10-12-21(3)41(52)44-33(34(32)45)38(30)50/h10-17,20,22-25,27,35-36,46-50H,18H2,1-9H3,(H,44,52)/b11-10+,16-14+,21-12-/t20-,22+,23-,24-,25+,27+,35-,36-,42-/m0/s1
InChIKeyCSDOJWCXNUGKIB-WPGHFNNJSA-N
MW741.88 g/mol
LogP6.46
Rot. Bonds1

About (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione

(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione (PubChem CID 118424466) has the molecular formula C42H51N3O9 and a molecular weight of 741.88 g/mol. Its IUPAC name is (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione.

Molecular Properties

Compound Name(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione
PubChem CID118424466
Molecular FormulaC42H51N3O9
Molecular Weight741.88 g/mol
Exact Mass741.36
IUPAC Name(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione
SMILESC/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](CO)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC1=O
InChIInChI=1S/C42H51N3O9/c1-19-13-15-45-28(17-19)43-32-29-30-37(49)26(8)39-31(29)40(51)42(9,54-39)53-16-14-27(18-46)23(5)22(4)24(6)36(48)25(7)35(47)20(2)11-10-12-21(3)41(52)44-33(34(32)45)38(30)50/h10-17,20,22-25,27,35-36,46-50H,18H2,1-9H3,(H,44,52)/b11-10+,16-14+,21-12-/t20-,22+,23-,24-,25+,27+,35-,36-,42-/m0/s1
InChIKeyCSDOJWCXNUGKIB-WPGHFNNJSA-N
XLogP6.46
TPSA183.08 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500741.88
LogP ≤ 56.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione?
The IUPAC name of (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione (CID 118424466) is (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione.
What is the SMILES notation for (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione?
The canonical SMILES for (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](CO)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC1=O.
What is the InChIKey of (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione?
The InChIKey is CSDOJWCXNUGKIB-WPGHFNNJSA-N. The full InChI is InChI=1S/C42H51N3O9/c1-19-13-15-45-28(17-19)43-32-29-30-37(49)26(8)39-31(29)40(51)42(9,54-39)53-16-14-27(18-46)23(5)22(4)24(6)36(48)25(7)35(47)20(2)11-10-12-21(3)41(52)44-33(34(32)45)38(30)50/h10-17,20,22-25,27,35-36,46-50H,18H2,1-9H3,(H,44,52)/b11-10+,16-14+,21-12-/t20-,22+,23-,24-,25+,27+,35-,36-,42-/m0/s1.
What are the key properties of (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione?
(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione has a molecular weight of 741.88 g/mol, XLogP of 6.46, 1 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22,30-nonamethyl-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione is sourced from PubChem (CID 118424466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).