(1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C27H37NO2 — CID 10431545

IUPAC(1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C27H37NO2/c1-25-8-3-9-26(2,23(25)7-5-20-4-6-21(29)13-22(20)25)24(30)28-27-14-17-10-18(15-27)12-19(11-17)16-27/h4,6,13,17-19,23,29H,3,5,7-12,14-16H2,1-2H3,(H,28,30)/t17?,18?,19?,23-,25-,26+,27?/m1/s1
InChIKeyYYIDRXGXLIOEDJ-DXYQEDLISA-N
MW407.60 g/mol
LogP5.49
Rot. Bonds2

About (1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 10431545) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID10431545
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name(1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C27H37NO2/c1-25-8-3-9-26(2,23(25)7-5-20-4-6-21(29)13-22(20)25)24(30)28-27-14-17-10-18(15-27)12-19(11-17)16-27/h4,6,13,17-19,23,29H,3,5,7-12,14-16H2,1-2H3,(H,28,30)/t17?,18?,19?,23-,25-,26+,27?/m1/s1
InChIKeyYYIDRXGXLIOEDJ-DXYQEDLISA-N
XLogP5.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 10431545) is (1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is C[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.
What is the InChIKey of (1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is YYIDRXGXLIOEDJ-DXYQEDLISA-N. The full InChI is InChI=1S/C27H37NO2/c1-25-8-3-9-26(2,23(25)7-5-20-4-6-21(29)13-22(20)25)24(30)28-27-14-17-10-18(15-27)12-19(11-17)16-27/h4,6,13,17-19,23,29H,3,5,7-12,14-16H2,1-2H3,(H,28,30)/t17?,18?,19?,23-,25-,26+,27?/m1/s1.
What are the key properties of (1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 407.60 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 10431545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).