Ganoderal B

C30H46O3 — CID 14015440

IUPAC(E)-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal
SMILESCC(CC/C=C(\C)/C=O)C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
InChIInChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,23-24,32H,8,10-17H2,1-7H3/b19-9+
InChIKeyALBRPHJUQRKZLQ-DJKKODMXSA-N
MW454.70 g/mol
LogP5.90
Rot. Bonds5

About Ganoderal B

Ganoderal B (PubChem CID 14015440) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (E)-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal.

Molecular Properties

Compound NameGanoderal B
PubChem CID14015440
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(E)-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal
SMILESCC(CC/C=C(\C)/C=O)C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
InChIInChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,23-24,32H,8,10-17H2,1-7H3/b19-9+
InChIKeyALBRPHJUQRKZLQ-DJKKODMXSA-N
XLogP5.90
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity894

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Medrysone
CID 247839
Rimexolone
CID 5311412
20alpha-Dihydroprogesterone
CID 8956
11alpha-Hydroxyprogesterone
CID 92730
11beta-Hydroxyprogesterone
CID 101788
Lucidenic Acid A
CID 14109375
7alpha-Hydroxy-DHEA
CID 65517
6beta-Hydroxyandrostenedione
CID 65544
20beta-Hydroxyprogesterone
CID 92747
6alpha-Hydroxyandrostenedione
CID 13833941
7beta-Hydroxydehydroepiandrosterone
CID 9817954
Ganoderone A
CID 11705156

Frequently Asked Questions

What is the IUPAC name of Ganoderal B?
The IUPAC name of Ganoderal B (CID 14015440) is (E)-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal.
What is the SMILES notation for Ganoderal B?
The canonical SMILES for Ganoderal B is CC(CC/C=C(\C)/C=O)C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C.
What is the InChIKey of Ganoderal B?
The InChIKey is ALBRPHJUQRKZLQ-DJKKODMXSA-N. The full InChI is InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,23-24,32H,8,10-17H2,1-7H3/b19-9+.
What are the key properties of Ganoderal B?
Ganoderal B has a molecular weight of 454.70 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ganoderal B is sourced from PubChem (CID 14015440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).