Norselic acid A

C29H40O4 — CID 44557570

IUPAC(8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid
SMILESCC[C@@](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C(=O)O)(C(=C)C)O
InChIInChI=1S/C29H40O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h7-8,12,14,17,19,22-25,33H,2,6,9-11,13,15-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27+,28-,29+/m1/s1
InChIKeyRZICIXRISYIONZ-QEYQUZSWSA-N
MW452.60 g/mol
LogP6.10
Rot. Bonds7

About Norselic acid A

Norselic acid A (PubChem CID 44557570) has the molecular formula C29H40O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid.

Molecular Properties

Compound NameNorselic acid A
PubChem CID44557570
Molecular FormulaC29H40O4
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid
SMILESCC[C@@](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C(=O)O)(C(=C)C)O
InChIInChI=1S/C29H40O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h7-8,12,14,17,19,22-25,33H,2,6,9-11,13,15-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27+,28-,29+/m1/s1
InChIKeyRZICIXRISYIONZ-QEYQUZSWSA-N
XLogP6.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity941

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Norselic acid A?
The IUPAC name of Norselic acid A (CID 44557570) is (8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid.
What is the SMILES notation for Norselic acid A?
The canonical SMILES for Norselic acid A is CC[C@@](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C(=O)O)(C(=C)C)O.
What is the InChIKey of Norselic acid A?
The InChIKey is RZICIXRISYIONZ-QEYQUZSWSA-N. The full InChI is InChI=1S/C29H40O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h7-8,12,14,17,19,22-25,33H,2,6,9-11,13,15-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27+,28-,29+/m1/s1.
What are the key properties of Norselic acid A?
Norselic acid A has a molecular weight of 452.60 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Norselic acid A is sourced from PubChem (CID 44557570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).