(6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C20H26FNO2 — CID 57099016

IUPAC(6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C(F)=C[C@@]2(C)C1[C@H](C)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26FNO2/c1-10-8-11-12-4-5-15(23)19(12,2)7-6-13(11)20(3)9-14(21)18(24)17(22)16(10)20/h9-13,16,22H,4-8H2,1-3H3/b22-17-/t10-,11+,12+,13+,16?,19+,20-/m1/s1
InChIKeySYBMDNBREPGZDO-MZKUHEFASA-N
MW331.43 g/mol
LogP4.12
Rot. Bonds

About (6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57099016) has the molecular formula C20H26FNO2 and a molecular weight of 331.43 g/mol. Its IUPAC name is (6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57099016
Molecular FormulaC20H26FNO2
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Name(6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C(F)=C[C@@]2(C)C1[C@H](C)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26FNO2/c1-10-8-11-12-4-5-15(23)19(12,2)7-6-13(11)20(3)9-14(21)18(24)17(22)16(10)20/h9-13,16,22H,4-8H2,1-3H3/b22-17-/t10-,11+,12+,13+,16?,19+,20-/m1/s1
InChIKeySYBMDNBREPGZDO-MZKUHEFASA-N
XLogP4.12
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57099016) is (6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)C(F)=C[C@@]2(C)C1[C@H](C)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is SYBMDNBREPGZDO-MZKUHEFASA-N. The full InChI is InChI=1S/C20H26FNO2/c1-10-8-11-12-4-5-15(23)19(12,2)7-6-13(11)20(3)9-14(21)18(24)17(22)16(10)20/h9-13,16,22H,4-8H2,1-3H3/b22-17-/t10-,11+,12+,13+,16?,19+,20-/m1/s1.
What are the key properties of (6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 331.43 g/mol, XLogP of 4.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57099016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).