Norselic Acid C

C28H40O3 — CID 44557718

IUPAC(8R,9S,10R,13S,14S,17R)-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carboxylic acid
SMILESC[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C(=O)O
InChIInChI=1S/C28H40O3/c1-17(2)18(3)6-7-19(4)23-10-11-25-22-9-8-20-16-21(29)12-14-27(20,5)24(22)13-15-28(23,25)26(30)31/h12,14,16-17,19,22-25H,3,6-11,13,15H2,1-2,4-5H3,(H,30,31)/t19-,22-,23-,24+,25+,27+,28+/m1/s1
InChIKeyJHPMFVKZPIBTMK-PBWAOFFKSA-N
MW424.60 g/mol
LogP7.30
Rot. Bonds6

About Norselic Acid C

Norselic Acid C (PubChem CID 44557718) has the molecular formula C28H40O3 and a molecular weight of 424.60 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carboxylic acid.

Molecular Properties

Compound NameNorselic Acid C
PubChem CID44557718
Molecular FormulaC28H40O3
Molecular Weight424.60 g/mol
Exact Mass424.30
IUPAC Name(8R,9S,10R,13S,14S,17R)-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carboxylic acid
SMILESC[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C(=O)O
InChIInChI=1S/C28H40O3/c1-17(2)18(3)6-7-19(4)23-10-11-25-22-9-8-20-16-21(29)12-14-27(20,5)24(22)13-15-28(23,25)26(30)31/h12,14,16-17,19,22-25H,3,6-11,13,15H2,1-2,4-5H3,(H,30,31)/t19-,22-,23-,24+,25+,27+,28+/m1/s1
InChIKeyJHPMFVKZPIBTMK-PBWAOFFKSA-N
XLogP7.30
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity833

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 C?
The IUPAC name of Norselic Acid C (CID 44557718) is (8R,9S,10R,13S,14S,17R)-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carboxylic acid.
What is the SMILES notation for Norselic Acid C?
The canonical SMILES for Norselic Acid C is C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C(=O)O.
What is the InChIKey of Norselic Acid C?
The InChIKey is JHPMFVKZPIBTMK-PBWAOFFKSA-N. The full InChI is InChI=1S/C28H40O3/c1-17(2)18(3)6-7-19(4)23-10-11-25-22-9-8-20-16-21(29)12-14-27(20,5)24(22)13-15-28(23,25)26(30)31/h12,14,16-17,19,22-25H,3,6-11,13,15H2,1-2,4-5H3,(H,30,31)/t19-,22-,23-,24+,25+,27+,28+/m1/s1.
What are the key properties of Norselic Acid C?
Norselic Acid C has a molecular weight of 424.60 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Norselic Acid C is sourced from PubChem (CID 44557718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).