3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide

C29H43NO3S — CID 145301037

IUPAC3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2C3CC(C)CCC3(C)CCC12C.CNS(C)=O
InChIInChI=1S/C27H36O2.C2H7NOS/c1-16-8-10-25(3)12-13-27(5)19(21(25)14-16)9-11-26(4)20-15-22(28)24(29)17(2)18(20)6-7-23(26)27;1-3-5(2)4/h6-7,15-16,19,21,29H,8-14H2,1-5H3;3H,1-2H3
InChIKeyTZBAYUZSGAEFEF-UHFFFAOYSA-N
MW485.73 g/mol
LogP6.35
Rot. Bonds1

About 3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide

3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide (PubChem CID 145301037) has the molecular formula C29H43NO3S and a molecular weight of 485.73 g/mol. Its IUPAC name is 3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide.

Molecular Properties

Compound Name3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide
PubChem CID145301037
Molecular FormulaC29H43NO3S
Molecular Weight485.73 g/mol
Exact Mass485.30
IUPAC Name3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2C3CC(C)CCC3(C)CCC12C.CNS(C)=O
InChIInChI=1S/C27H36O2.C2H7NOS/c1-16-8-10-25(3)12-13-27(5)19(21(25)14-16)9-11-26(4)20-15-22(28)24(29)17(2)18(20)6-7-23(26)27;1-3-5(2)4/h6-7,15-16,19,21,29H,8-14H2,1-5H3;3H,1-2H3
InChIKeyTZBAYUZSGAEFEF-UHFFFAOYSA-N
XLogP6.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.73
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
CID 144934959
4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
CID 138623383
(11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one
CID 145301000
N-(10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-3,4,5,6,13,14,14a,14b-octahydro-1H-picen-2-yl)-2-methylpropanamide
CID 145301040
(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
(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
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
(6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one
CID 154730575
(3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 155427292
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide?
The IUPAC name of 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) is 3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide.
What is the SMILES notation for 3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide?
The canonical SMILES for 3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide is CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2C3CC(C)CCC3(C)CCC12C.CNS(C)=O.
What is the InChIKey of 3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide?
The InChIKey is TZBAYUZSGAEFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2.C2H7NOS/c1-16-8-10-25(3)12-13-27(5)19(21(25)14-16)9-11-26(4)20-15-22(28)24(29)17(2)18(20)6-7-23(26)27;1-3-5(2)4/h6-7,15-16,19,21,29H,8-14H2,1-5H3;3H,1-2H3.
What are the key properties of 3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide?
3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide has a molecular weight of 485.73 g/mol, XLogP of 6.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide is sourced from PubChem (CID 145301037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).