1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one

C28H39NO2 — CID 177254778

IUPAC1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
SMILESCC1=CC2=C(C(N)C(=O)C(O)=C2C)C2(C)CCC3=C(CCC4(C)CCC(C)CC34)C12C
InChIInChI=1S/C28H39NO2/c1-15-7-10-26(4)11-9-20-18(21(26)13-15)8-12-27(5)22-19(14-16(2)28(20,27)6)17(3)24(30)25(31)23(22)29/h14-15,21,23,30H,7-13,29H2,1-6H3
InChIKeyFPJOHRLJZJZTTK-UHFFFAOYSA-N
MW421.63 g/mol
LogP6.32
Rot. Bonds

About 1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one

1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one (PubChem CID 177254778) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one.

Molecular Properties

Compound Name1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
PubChem CID177254778
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
SMILESCC1=CC2=C(C(N)C(=O)C(O)=C2C)C2(C)CCC3=C(CCC4(C)CCC(C)CC34)C12C
InChIInChI=1S/C28H39NO2/c1-15-7-10-26(4)11-9-20-18(21(26)13-15)8-12-27(5)22-19(14-16(2)28(20,27)6)17(3)24(30)25(31)23(22)29/h14-15,21,23,30H,7-13,29H2,1-6H3
InChIKeyFPJOHRLJZJZTTK-UHFFFAOYSA-N
XLogP6.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6aS)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;ethane
CID 145300916
(6aS,6bS,8aR,11S,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;carbon dioxide
CID 158251012
ethene;2-hydroxy-4,6b,8a,11,14a-pentamethyl-5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-tetradecahydropicen-3-one
CID 171647945
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide
CID 103551887
N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
CID 144934972
3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate
CID 145435922
3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide
CID 145301037
(8S,9S,10R,13R,14S,16R)-3-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 69116978
4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one
CID 171647947
1-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 103979554
4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride
CID 160759106
(6bR,8aR,11S,12aS,14aR)-12a-amino-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,11,12,13,14-octahydropicen-2-one
CID 146648439

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one?
The IUPAC name of 1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one (CID 177254778) is 1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one.
What is the SMILES notation for 1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one?
The canonical SMILES for 1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one is CC1=CC2=C(C(N)C(=O)C(O)=C2C)C2(C)CCC3=C(CCC4(C)CCC(C)CC34)C12C.
What is the InChIKey of 1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one?
The InChIKey is FPJOHRLJZJZTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO2/c1-15-7-10-26(4)11-9-20-18(21(26)13-15)8-12-27(5)22-19(14-16(2)28(20,27)6)17(3)24(30)25(31)23(22)29/h14-15,21,23,30H,7-13,29H2,1-6H3.
What are the key properties of 1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one?
1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one has a molecular weight of 421.63 g/mol, XLogP of 6.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-hydroxy-4,6,6a,8a,11,14a-hexamethyl-1,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one is sourced from PubChem (CID 177254778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).