(4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione

C30H46O2 — CID 162855824

IUPAC(4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione
SMILESC[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5C=C[C@@]4(C)[C@]3(C)CC(=O)[C@@]2(C)CC[C@@H]1C
InChIInChI=1S/C30H46O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h12,16,18-22,25H,9-11,13-15,17H2,1-8H3/t18-,19-,20+,21-,22+,25-,27-,28+,29+,30+/m0/s1
InChIKeyLPCWWWHNWOLEQM-UEEVTOAKSA-N
MW438.70 g/mol
LogP7.27
Rot. Bonds

About (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione

(4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione (PubChem CID 162855824) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione.

Molecular Properties

Compound Name(4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione
PubChem CID162855824
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name(4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione
SMILESC[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5C=C[C@@]4(C)[C@]3(C)CC(=O)[C@@]2(C)CC[C@@H]1C
InChIInChI=1S/C30H46O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h12,16,18-22,25H,9-11,13-15,17H2,1-8H3/t18-,19-,20+,21-,22+,25-,27-,28+,29+,30+/m0/s1
InChIKeyLPCWWWHNWOLEQM-UEEVTOAKSA-N
XLogP7.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,6aR,6aR,6bR,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-dione
CID 22213562
(4aR,6aR,6aR,6bR,8aS,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,4a,5,6,6a,7,9,10,12,12a,13,14,14a-tetradecahydropicene-3,8-dione
CID 22215821
(4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione
CID 21140118
(1S,4S,5R,8R,13S,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-10,23-dione
CID 6477046
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 162915816
(4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one
CID 12070914
[(5R,8S,9R,10R,13R,14R,17S)-4,4,10,13-tetramethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124897420
4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione
CID 73208326
2-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 162976866
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate
CID 15379652
(4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one
CID 162967661

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione?
The IUPAC name of (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione (CID 162855824) is (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione.
What is the SMILES notation for (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione?
The canonical SMILES for (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione is C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5C=C[C@@]4(C)[C@]3(C)CC(=O)[C@@]2(C)CC[C@@H]1C.
What is the InChIKey of (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione?
The InChIKey is LPCWWWHNWOLEQM-UEEVTOAKSA-N. The full InChI is InChI=1S/C30H46O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h12,16,18-22,25H,9-11,13-15,17H2,1-8H3/t18-,19-,20+,21-,22+,25-,27-,28+,29+,30+/m0/s1.
What are the key properties of (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione?
(4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione has a molecular weight of 438.70 g/mol, XLogP of 7.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,6a,7,9,10,11,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione is sourced from PubChem (CID 162855824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).