(7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

About (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

(7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone (PubChem CID 154584749) has the molecular formula C43H53NO9S and a molecular weight of 759.96 g/mol. Its IUPAC name is (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone.

Molecular Properties

Compound Name	(7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone
PubChem CID	154584749
Molecular Formula	C43H53NO9S
Molecular Weight	759.96 g/mol
Exact Mass	759.34
IUPAC Name	(7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone
SMILES	CCCSC1=C2NC(=O)/C(C)=C/C=C\C=C\C(C)C(O)CC(=O)/C(C)=C/CC(O)/C=C/C(C)C(O)C(C)/C=C(/C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O
InChI	InChI=1S/C43H53NO9S/c1-9-19-54-42-36-40(51)31-21-29(8)39(50)35(34(31)41(42)52)38(49)28(7)20-27(6)37(48)25(4)16-18-30(45)17-15-24(3)33(47)22-32(46)23(2)13-11-10-12-14-26(5)43(53)44-36/h10-16,18,20-21,23,25,27,30,32,37,45-46,48,50H,9,17,19,22H2,1-8H3,(H,44,53)/b12-10-,13-11+,18-16+,24-15+,26-14+,28-20-
InChIKey	WPCZPZCDNXNHHP-MRFBQERBSA-N
XLogP	6.59
TPSA	178.30 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	3
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.96
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone?

The IUPAC name of (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone (CID 154584749) is (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone.

What is the SMILES notation for (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone?

The canonical SMILES for (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone is CCCSC1=C2NC(=O)/C(C)=C/C=C\C=C\C(C)C(O)CC(=O)/C(C)=C/CC(O)/C=C/C(C)C(O)C(C)/C=C(/C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O.

What is the InChIKey of (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone?

The InChIKey is WPCZPZCDNXNHHP-MRFBQERBSA-N. The full InChI is InChI=1S/C43H53NO9S/c1-9-19-54-42-36-40(51)31-21-29(8)39(50)35(34(31)41(42)52)38(49)28(7)20-27(6)37(48)25(4)16-18-30(45)17-15-24(3)33(47)22-32(46)23(2)13-11-10-12-14-26(5)43(53)44-36/h10-16,18,20-21,23,25,27,30,32,37,45-46,48,50H,9,17,19,22H2,1-8H3,(H,44,53)/b12-10-,13-11+,18-16+,24-15+,26-14+,28-20-.

What are the key properties of (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone?

(7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone has a molecular weight of 759.96 g/mol, XLogP of 6.59, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-propylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone is sourced from PubChem (CID 154584749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).