(3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide

C27H39NOS — CID 170184062

IUPAC(3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=S)Nc5ccccc5)[C@@]4(C)CC[C@]23C)C1
InChIInChI=1S/C27H39NOS/c1-25(29)14-13-20-18(17-25)9-10-21-22-11-12-23(27(22,3)16-15-26(20,21)2)24(30)28-19-7-5-4-6-8-19/h4-8,18,20-23,29H,9-17H2,1-3H3,(H,28,30)/t18-,20+,21+,22+,23-,25-,26-,27+/m1/s1
InChIKeyRRZMUWBMDDEUAM-OAQXRMBBSA-N
MW425.68 g/mol
LogP6.84
Rot. Bonds2

About (3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide

(3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide (PubChem CID 170184062) has the molecular formula C27H39NOS and a molecular weight of 425.68 g/mol. Its IUPAC name is (3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide.

Molecular Properties

Compound Name(3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide
PubChem CID170184062
Molecular FormulaC27H39NOS
Molecular Weight425.68 g/mol
Exact Mass425.28
IUPAC Name(3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=S)Nc5ccccc5)[C@@]4(C)CC[C@]23C)C1
InChIInChI=1S/C27H39NOS/c1-25(29)14-13-20-18(17-25)9-10-21-22-11-12-23(27(22,3)16-15-26(20,21)2)24(30)28-19-7-5-4-6-8-19/h4-8,18,20-23,29H,9-17H2,1-3H3,(H,28,30)/t18-,20+,21+,22+,23-,25-,26-,27+/m1/s1
InChIKeyRRZMUWBMDDEUAM-OAQXRMBBSA-N
XLogP6.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide?
The IUPAC name of (3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide (CID 170184062) is (3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide.
What is the SMILES notation for (3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide?
The canonical SMILES for (3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide is C[C@@]1(O)CC[C@H]2[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=S)Nc5ccccc5)[C@@]4(C)CC[C@]23C)C1.
What is the InChIKey of (3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide?
The InChIKey is RRZMUWBMDDEUAM-OAQXRMBBSA-N. The full InChI is InChI=1S/C27H39NOS/c1-25(29)14-13-20-18(17-25)9-10-21-22-11-12-23(27(22,3)16-15-26(20,21)2)24(30)28-19-7-5-4-6-8-19/h4-8,18,20-23,29H,9-17H2,1-3H3,(H,28,30)/t18-,20+,21+,22+,23-,25-,26-,27+/m1/s1.
What are the key properties of (3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide?
(3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide has a molecular weight of 425.68 g/mol, XLogP of 6.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-N-phenyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbothioamide is sourced from PubChem (CID 170184062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).