(8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol

C19H27ClFNO2 — CID 66708690

IUPAC(8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12C=CC(O)CC1C=C(O)[C@H]1[C@@H]3CC(F)C(N)[C@@]3(C)CC[C@]12Cl
InChIInChI=1S/C19H27ClFNO2/c1-17-5-6-19(20)15(12(17)9-13(21)16(17)22)14(24)8-10-7-11(23)3-4-18(10,19)2/h3-4,8,10-13,15-16,23-24H,5-7,9,22H2,1-2H3/t10?,11?,12-,13?,15+,16?,17-,18-,19-/m0/s1
InChIKeySSRGMDTZTAAJPA-SSYOCFIJSA-N
MW355.88 g/mol
LogP3.46
Rot. Bonds

About (8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol

(8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol (PubChem CID 66708690) has the molecular formula C19H27ClFNO2 and a molecular weight of 355.88 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol
PubChem CID66708690
Molecular FormulaC19H27ClFNO2
Molecular Weight355.88 g/mol
Exact Mass355.17
IUPAC Name(8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12C=CC(O)CC1C=C(O)[C@H]1[C@@H]3CC(F)C(N)[C@@]3(C)CC[C@]12Cl
InChIInChI=1S/C19H27ClFNO2/c1-17-5-6-19(20)15(12(17)9-13(21)16(17)22)14(24)8-10-7-11(23)3-4-18(10,19)2/h3-4,8,10-13,15-16,23-24H,5-7,9,22H2,1-2H3/t10?,11?,12-,13?,15+,16?,17-,18-,19-/m0/s1
InChIKeySSRGMDTZTAAJPA-SSYOCFIJSA-N
XLogP3.46
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.88
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol (CID 66708690) is (8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol is C[C@]12C=CC(O)CC1C=C(O)[C@H]1[C@@H]3CC(F)C(N)[C@@]3(C)CC[C@]12Cl.
What is the InChIKey of (8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is SSRGMDTZTAAJPA-SSYOCFIJSA-N. The full InChI is InChI=1S/C19H27ClFNO2/c1-17-5-6-19(20)15(12(17)9-13(21)16(17)22)14(24)8-10-7-11(23)3-4-18(10,19)2/h3-4,8,10-13,15-16,23-24H,5-7,9,22H2,1-2H3/t10?,11?,12-,13?,15+,16?,17-,18-,19-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol?
(8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 355.88 g/mol, XLogP of 3.46, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 66708690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).