(23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione

C30H24O5 — CID 134842983

IUPAC(23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione
SMILESCC(C)=C/C=C/[C@]1(C)CC2C3=C(Oc4c2c(c(O)c2ccccc42)O1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C30H24O5/c1-16(2)9-8-14-30(3)15-21-22-24(31)17-10-4-5-11-18(17)25(32)28(22)34-27-20-13-7-6-12-19(20)26(33)29(35-30)23(21)27/h4-14,21,33H,15H2,1-3H3/b14-8+/t21?,30-/m1/s1
InChIKeyOGIOZMAZNCGYHF-MONDFKPBSA-N
MW464.52 g/mol
LogP6.42
Rot. Bonds2

About (23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione

(23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione (PubChem CID 134842983) has the molecular formula C30H24O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione.

Molecular Properties

Compound Name(23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione
PubChem CID134842983
Molecular FormulaC30H24O5
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name(23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione
SMILESCC(C)=C/C=C/[C@]1(C)CC2C3=C(Oc4c2c(c(O)c2ccccc42)O1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C30H24O5/c1-16(2)9-8-14-30(3)15-21-22-24(31)17-10-4-5-11-18(17)25(32)28(22)34-27-20-13-7-6-12-19(20)26(33)29(35-30)23(21)27/h4-14,21,33H,15H2,1-3H3/b14-8+/t21?,30-/m1/s1
InChIKeyOGIOZMAZNCGYHF-MONDFKPBSA-N
XLogP6.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione?
The IUPAC name of (23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione (CID 134842983) is (23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione.
What is the SMILES notation for (23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione?
The canonical SMILES for (23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione is CC(C)=C/C=C/[C@]1(C)CC2C3=C(Oc4c2c(c(O)c2ccccc42)O1)C(=O)c1ccccc1C3=O.
What is the InChIKey of (23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione?
The InChIKey is OGIOZMAZNCGYHF-MONDFKPBSA-N. The full InChI is InChI=1S/C30H24O5/c1-16(2)9-8-14-30(3)15-21-22-24(31)17-10-4-5-11-18(17)25(32)28(22)34-27-20-13-7-6-12-19(20)26(33)29(35-30)23(21)27/h4-14,21,33H,15H2,1-3H3/b14-8+/t21?,30-/m1/s1.
What are the key properties of (23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione?
(23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione has a molecular weight of 464.52 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (23S)-20-hydroxy-23-methyl-23-[(1E)-4-methylpenta-1,3-dienyl]-12,22-dioxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-2(11),4,6,8,13(25),14,16,18,20-nonaene-3,10-dione is sourced from PubChem (CID 134842983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).