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

C28H39NO2 — CID 10070833

IUPAC(1S,4aS,10aR)-N-(1-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NCC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C28H39NO2/c1-26-8-3-9-27(2,24(26)7-5-21-4-6-22(30)13-23(21)26)25(31)29-17-28-14-18-10-19(15-28)12-20(11-18)16-28/h4,6,13,18-20,24,30H,3,5,7-12,14-17H2,1-2H3,(H,29,31)/t18?,19?,20?,24-,26-,27+,28?/m1/s1
InChIKeyDHBIWVAWNUNKJG-WPKHNGPTSA-N
MW421.63 g/mol
LogP5.74
Rot. Bonds3

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

(1S,4aS,10aR)-N-(1-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 10070833) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-(1-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-N-(1-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID10070833
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name(1S,4aS,10aR)-N-(1-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NCC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C28H39NO2/c1-26-8-3-9-27(2,24(26)7-5-21-4-6-22(30)13-23(21)26)25(31)29-17-28-14-18-10-19(15-28)12-20(11-18)16-28/h4,6,13,18-20,24,30H,3,5,7-12,14-17H2,1-2H3,(H,29,31)/t18?,19?,20?,24-,26-,27+,28?/m1/s1
InChIKeyDHBIWVAWNUNKJG-WPKHNGPTSA-N
XLogP5.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
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(1S,4aS,10aR)-N-(1-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-N-(1-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-N-(1-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 10070833) is (1S,4aS,10aR)-N-(1-adamantylmethyl)-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-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-N-(1-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is C[C@]1(C(=O)NCC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.
What is the InChIKey of (1S,4aS,10aR)-N-(1-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is DHBIWVAWNUNKJG-WPKHNGPTSA-N. The full InChI is InChI=1S/C28H39NO2/c1-26-8-3-9-27(2,24(26)7-5-21-4-6-22(30)13-23(21)26)25(31)29-17-28-14-18-10-19(15-28)12-20(11-18)16-28/h4,6,13,18-20,24,30H,3,5,7-12,14-17H2,1-2H3,(H,29,31)/t18?,19?,20?,24-,26-,27+,28?/m1/s1.
What are the key properties of (1S,4aS,10aR)-N-(1-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-N-(1-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 421.63 g/mol, XLogP of 5.74, 3 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-adamantylmethyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 10070833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).