(E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide

C39H47NO7 — CID 126602555

IUPAC(E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide
SMILESCC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CCC1C(C)(C)OC2(C/C=C(\C)C(N)=O)C4=O)C3=O
InChIInChI=1S/C39H47NO7/c1-21(2)10-9-17-37(8)18-16-25-30(41)29-31(42)27-20-24-12-14-28-36(6,7)47-38(34(24)43,19-15-23(5)35(40)44)39(27,28)46-33(29)26(32(25)45-37)13-11-22(3)4/h10-11,15-16,18,20,24,28,41H,9,12-14,17,19H2,1-8H3,(H2,40,44)/b23-15+
InChIKeyCVDDFGBAENJWJD-HZHRSRAPSA-N
MW641.81 g/mol
LogP7.03
Rot. Bonds8

About (E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide

(E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide (PubChem CID 126602555) has the molecular formula C39H47NO7 and a molecular weight of 641.81 g/mol. Its IUPAC name is (E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide
PubChem CID126602555
Molecular FormulaC39H47NO7
Molecular Weight641.81 g/mol
Exact Mass641.34
IUPAC Name(E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide
SMILESCC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CCC1C(C)(C)OC2(C/C=C(\C)C(N)=O)C4=O)C3=O
InChIInChI=1S/C39H47NO7/c1-21(2)10-9-17-37(8)18-16-25-30(41)29-31(42)27-20-24-12-14-28-36(6,7)47-38(34(24)43,19-15-23(5)35(40)44)39(27,28)46-33(29)26(32(25)45-37)13-11-22(3)4/h10-11,15-16,18,20,24,28,41H,9,12-14,17,19H2,1-8H3,(H2,40,44)/b23-15+
InChIKeyCVDDFGBAENJWJD-HZHRSRAPSA-N
XLogP7.03
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide?
The IUPAC name of (E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide (CID 126602555) is (E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide.
What is the SMILES notation for (E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide?
The canonical SMILES for (E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide is CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CCC1C(C)(C)OC2(C/C=C(\C)C(N)=O)C4=O)C3=O.
What is the InChIKey of (E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide?
The InChIKey is CVDDFGBAENJWJD-HZHRSRAPSA-N. The full InChI is InChI=1S/C39H47NO7/c1-21(2)10-9-17-37(8)18-16-25-30(41)29-31(42)27-20-24-12-14-28-36(6,7)47-38(34(24)43,19-15-23(5)35(40)44)39(27,28)46-33(29)26(32(25)45-37)13-11-22(3)4/h10-11,15-16,18,20,24,28,41H,9,12-14,17,19H2,1-8H3,(H2,40,44)/b23-15+.
What are the key properties of (E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide?
(E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide has a molecular weight of 641.81 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide is sourced from PubChem (CID 126602555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).