(3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

C27H47FO3 — CID 171836078

IUPAC(3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILESCC(CF)CCCC(C)[C@H]1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H47FO3/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,4)23(20)11-12-25(21,22)3/h17-24,29-31H,5-16H2,1-4H3/t17?,18?,19-,20?,21+,22?,23?,24+,25+,26+,27-/m0/s1
InChIKeyFHWAKPBZWPBQEI-ZJYWGAMOSA-N
MW438.67 g/mol
LogP5.50
Rot. Bonds6

About (3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

(3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol (PubChem CID 171836078) has the molecular formula C27H47FO3 and a molecular weight of 438.67 g/mol. Its IUPAC name is (3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol.

Molecular Properties

Compound Name(3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
PubChem CID171836078
Molecular FormulaC27H47FO3
Molecular Weight438.67 g/mol
Exact Mass438.35
IUPAC Name(3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILESCC(CF)CCCC(C)[C@H]1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H47FO3/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,4)23(20)11-12-25(21,22)3/h17-24,29-31H,5-16H2,1-4H3/t17?,18?,19-,20?,21+,22?,23?,24+,25+,26+,27-/m0/s1
InChIKeyFHWAKPBZWPBQEI-ZJYWGAMOSA-N
XLogP5.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol with MolForge

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Related Compounds

(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 15053841
(3S,5R,6S,10R,13R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 178022322
(3S,5S,6S,10R,13R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 23428176
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-(77Br)bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 162480762
17-(6,7-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 14632851
(3S,5R,6R,8S,9S,10R,11S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
CID 141110180
(5R,6S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,6-diol
CID 11906037
(3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 56960432

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol?
The IUPAC name of (3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol (CID 171836078) is (3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol.
What is the SMILES notation for (3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol?
The canonical SMILES for (3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol is CC(CF)CCCC(C)[C@H]1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol?
The InChIKey is FHWAKPBZWPBQEI-ZJYWGAMOSA-N. The full InChI is InChI=1S/C27H47FO3/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,4)23(20)11-12-25(21,22)3/h17-24,29-31H,5-16H2,1-4H3/t17?,18?,19-,20?,21+,22?,23?,24+,25+,26+,27-/m0/s1.
What are the key properties of (3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol?
(3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol has a molecular weight of 438.67 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol is sourced from PubChem (CID 171836078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).