Norselic Acid E

C31H42O5 — CID 44557652

IUPAC(8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-acetyloxy-5-ethyl-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)OC(=O)C
InChIInChI=1S/C31H42O5/c1-7-30(19(2)3,36-21(5)32)16-12-20(4)25-10-11-27-24-9-8-22-18-23(33)13-15-29(22,6)26(24)14-17-31(25,27)28(34)35/h8-9,13,15,18,20,24-27H,2,7,10-12,14,16-17H2,1,3-6H3,(H,34,35)/t20-,24-,25-,26+,27+,29+,30-,31+/m1/s1
InChIKeyJFWKHVJJUMJZAN-RKDCWTDHSA-N
MW494.70 g/mol
LogP6.70
Rot. Bonds9

About Norselic Acid E

Norselic Acid E (PubChem CID 44557652) has the molecular formula C31H42O5 and a molecular weight of 494.70 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-acetyloxy-5-ethyl-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 E
PubChem CID44557652
Molecular FormulaC31H42O5
Molecular Weight494.70 g/mol
Exact Mass494.30
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-acetyloxy-5-ethyl-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)OC(=O)C
InChIInChI=1S/C31H42O5/c1-7-30(19(2)3,36-21(5)32)16-12-20(4)25-10-11-27-24-9-8-22-18-23(33)13-15-29(22,6)26(24)14-17-31(25,27)28(34)35/h8-9,13,15,18,20,24-27H,2,7,10-12,14,16-17H2,1,3-6H3,(H,34,35)/t20-,24-,25-,26+,27+,29+,30-,31+/m1/s1
InChIKeyJFWKHVJJUMJZAN-RKDCWTDHSA-N
XLogP6.70
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity1050

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Canrenone
CID 13789
Megestrol Acetate
CID 11683
Melengestrol Acetate
CID 250948
Nomegestrol Acetate
CID 91668
Canrenoate Potassium
CID 23671691
Canrenoic Acid
CID 656615
3-Oxochola-4,6-dien-24-oic Acid
CID 5283992
(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-8,9,10,11,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl acetate
CID 11876390
Norselic acid A
CID 44557570
Norselic Acid D
CID 44557651
Norselic Acid C
CID 44557718
Phanurane
CID 319260

Frequently Asked Questions

What is the IUPAC name of Norselic Acid E?
The IUPAC name of Norselic Acid E (CID 44557652) is (8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-acetyloxy-5-ethyl-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 E?
The canonical SMILES for Norselic Acid E 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)OC(=O)C.
What is the InChIKey of Norselic Acid E?
The InChIKey is JFWKHVJJUMJZAN-RKDCWTDHSA-N. The full InChI is InChI=1S/C31H42O5/c1-7-30(19(2)3,36-21(5)32)16-12-20(4)25-10-11-27-24-9-8-22-18-23(33)13-15-29(22,6)26(24)14-17-31(25,27)28(34)35/h8-9,13,15,18,20,24-27H,2,7,10-12,14,16-17H2,1,3-6H3,(H,34,35)/t20-,24-,25-,26+,27+,29+,30-,31+/m1/s1.
What are the key properties of Norselic Acid E?
Norselic Acid E has a molecular weight of 494.70 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Norselic Acid E is sourced from PubChem (CID 44557652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).