(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

C28H39NO2 — CID 146648439

IUPAC(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
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CCC2(C)[C@]3(N)C[C@@H](C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C28H39NO2/c1-17-9-10-24(3)11-13-26(5)22-8-7-19-18(2)23(31)21(30)15-20(19)25(22,4)12-14-27(26,6)28(24,29)16-17/h7-8,15,17,31H,9-14,16,29H2,1-6H3/t17-,24+,25-,26+,27?,28-/m0/s1
InChIKeyDEIOEKFRQKGDGP-HFDUPYCESA-N
MW421.63 g/mol
LogP6.32
Rot. Bonds

About (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

(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 (PubChem CID 146648439) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146648439
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name(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
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CCC2(C)[C@]3(N)C[C@@H](C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C28H39NO2/c1-17-9-10-24(3)11-13-26(5)22-8-7-19-18(2)23(31)21(30)15-20(19)25(22,4)12-14-27(26,6)28(24,29)16-17/h7-8,15,17,31H,9-14,16,29H2,1-6H3/t17-,24+,25-,26+,27?,28-/m0/s1
InChIKeyDEIOEKFRQKGDGP-HFDUPYCESA-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

Analyze (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 with MolForge

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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
(2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 163642757
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
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
(2-methoxy-2-oxoethyl) (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-octahydropicene-2-carboxylate
CID 59428287
[(2R,4aR,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]methyl carbamate
CID 118570856
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
(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
sodium;(6aS,6bS,8aS,11R,12aR,14aR)-11-amino-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one;(4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione;methane;methanol;methanolate
CID 167592374

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CCC2(C)[C@]3(N)C[C@@H](C)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is DEIOEKFRQKGDGP-HFDUPYCESA-N. The full InChI is InChI=1S/C28H39NO2/c1-17-9-10-24(3)11-13-26(5)22-8-7-19-18(2)23(31)21(30)15-20(19)25(22,4)12-14-27(26,6)28(24,29)16-17/h7-8,15,17,31H,9-14,16,29H2,1-6H3/t17-,24+,25-,26+,27?,28-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 146648439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).