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

C27H37NO2 — CID 10001458

IUPAC(1S,4aS,10aR)-N-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NC2C3CC4CC(C3)CC2C4)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C27H37NO2/c1-26-8-3-9-27(2,23(26)7-5-18-4-6-21(29)15-22(18)26)25(30)28-24-19-11-16-10-17(13-19)14-20(24)12-16/h4,6,15-17,19-20,23-24,29H,3,5,7-14H2,1-2H3,(H,28,30)/t16?,17?,19?,20?,23-,24?,26-,27+/m1/s1
InChIKeyGBNHOQWDXVLAFY-SRYDNDORSA-N
MW407.60 g/mol
LogP5.34
Rot. Bonds2

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

(1S,4aS,10aR)-N-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 10001458) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-N-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID10001458
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name(1S,4aS,10aR)-N-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NC2C3CC4CC(C3)CC2C4)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C27H37NO2/c1-26-8-3-9-27(2,23(26)7-5-18-4-6-21(29)15-22(18)26)25(30)28-24-19-11-16-10-17(13-19)14-20(24)12-16/h4,6,15-17,19-20,23-24,29H,3,5,7-14H2,1-2H3,(H,28,30)/t16?,17?,19?,20?,23-,24?,26-,27+/m1/s1
InChIKeyGBNHOQWDXVLAFY-SRYDNDORSA-N
XLogP5.34
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 ≤ 55.34
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-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-N-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 10001458) is (1S,4aS,10aR)-N-(2-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-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-N-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is C[C@]1(C(=O)NC2C3CC4CC(C3)CC2C4)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.
What is the InChIKey of (1S,4aS,10aR)-N-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is GBNHOQWDXVLAFY-SRYDNDORSA-N. The full InChI is InChI=1S/C27H37NO2/c1-26-8-3-9-27(2,23(26)7-5-18-4-6-21(29)15-22(18)26)25(30)28-24-19-11-16-10-17(13-19)14-20(24)12-16/h4,6,15-17,19-20,23-24,29H,3,5,7-14H2,1-2H3,(H,28,30)/t16?,17?,19?,20?,23-,24?,26-,27+/m1/s1.
What are the key properties of (1S,4aS,10aR)-N-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-N-(2-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 5.34, 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-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 10001458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).