(1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol

C30H36N4O — CID 139592206

IUPAC(1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol
SMILESCc1c2[nH]c(c1C)/C=c1\[nH]/c(c(C)c1C)=C\c1[nH]c3c(c1C)[C@@H](O)[C@H](C)/C3=C1/N/C(=C\2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C30H36N4O/c1-12-14(3)22-10-24-16(5)17(6)28(33-24)26-19(8)30(35)27-18(7)25(34-29(26)27)11-23-15(4)13(2)21(32-23)9-20(12)31-22/h9-11,16-17,19,30-35H,1-8H3/b21-9-,23-11-,24-10-,28-26-/t16-,17-,19+,30-/m0/s1
InChIKeyKGUPFBJUJUUTKE-YSDPDKPTSA-N
MW468.65 g/mol
LogP4.49
Rot. Bonds

About (1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol

(1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol (PubChem CID 139592206) has the molecular formula C30H36N4O and a molecular weight of 468.65 g/mol. Its IUPAC name is (1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol.

Molecular Properties

Compound Name(1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol
PubChem CID139592206
Molecular FormulaC30H36N4O
Molecular Weight468.65 g/mol
Exact Mass468.29
IUPAC Name(1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol
SMILESCc1c2[nH]c(c1C)/C=c1\[nH]/c(c(C)c1C)=C\c1[nH]c3c(c1C)[C@@H](O)[C@H](C)/C3=C1/N/C(=C\2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C30H36N4O/c1-12-14(3)22-10-24-16(5)17(6)28(33-24)26-19(8)30(35)27-18(7)25(34-29(26)27)11-23-15(4)13(2)21(32-23)9-20(12)31-22/h9-11,16-17,19,30-35H,1-8H3/b21-9-,23-11-,24-10-,28-26-/t16-,17-,19+,30-/m0/s1
InChIKeyKGUPFBJUJUUTKE-YSDPDKPTSA-N
XLogP4.49
TPSA79.63 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Analyze (1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol?
The IUPAC name of (1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol (CID 139592206) is (1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol.
What is the SMILES notation for (1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol?
The canonical SMILES for (1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol is Cc1c2[nH]c(c1C)/C=c1\[nH]/c(c(C)c1C)=C\c1[nH]c3c(c1C)[C@@H](O)[C@H](C)/C3=C1/N/C(=C\2)[C@@H](C)[C@@H]1C.
What is the InChIKey of (1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol?
The InChIKey is KGUPFBJUJUUTKE-YSDPDKPTSA-N. The full InChI is InChI=1S/C30H36N4O/c1-12-14(3)22-10-24-16(5)17(6)28(33-24)26-19(8)30(35)27-18(7)25(34-29(26)27)11-23-15(4)13(2)21(32-23)9-20(12)31-22/h9-11,16-17,19,30-35H,1-8H3/b21-9-,23-11-,24-10-,28-26-/t16-,17-,19+,30-/m0/s1.
What are the key properties of (1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol?
(1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol has a molecular weight of 468.65 g/mol, XLogP of 4.49, 0 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol is sourced from PubChem (CID 139592206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).