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

C29H41NO2 — CID 10252443

IUPAC(1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCC(NC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H41NO2/c1-18(29-15-19-11-20(16-29)13-21(12-19)17-29)30-26(32)28(3)10-4-9-27(2)24-14-23(31)7-5-22(24)6-8-25(27)28/h5,7,14,18-21,25,31H,4,6,8-13,15-17H2,1-3H3,(H,30,32)/t18?,19?,20?,21?,25-,27-,28+,29?/m1/s1
InChIKeyAEORYXMWRGDQDS-LIFQUHLFSA-N
MW435.65 g/mol
LogP6.12
Rot. Bonds3

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

(1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 10252443) has the molecular formula C29H41NO2 and a molecular weight of 435.65 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID10252443
Molecular FormulaC29H41NO2
Molecular Weight435.65 g/mol
Exact Mass435.31
IUPAC Name(1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCC(NC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H41NO2/c1-18(29-15-19-11-20(16-29)13-21(12-19)17-29)30-26(32)28(3)10-4-9-27(2)24-14-23(31)7-5-22(24)6-8-25(27)28/h5,7,14,18-21,25,31H,4,6,8-13,15-17H2,1-3H3,(H,30,32)/t18?,19?,20?,21?,25-,27-,28+,29?/m1/s1
InChIKeyAEORYXMWRGDQDS-LIFQUHLFSA-N
XLogP6.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 10252443) is (1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-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-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is CC(NC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is AEORYXMWRGDQDS-LIFQUHLFSA-N. The full InChI is InChI=1S/C29H41NO2/c1-18(29-15-19-11-20(16-29)13-21(12-19)17-29)30-26(32)28(3)10-4-9-27(2)24-14-23(31)7-5-22(24)6-8-25(27)28/h5,7,14,18-21,25,31H,4,6,8-13,15-17H2,1-3H3,(H,30,32)/t18?,19?,20?,21?,25-,27-,28+,29?/m1/s1.
What are the key properties of (1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-N-[1-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 435.65 g/mol, XLogP of 6.12, 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-(1-adamantyl)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 10252443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).