(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene

C29H46 — CID 15427754

IUPAC(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene
SMILESCC1=CCC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H46/c1-20-9-8-13-27(5)21(20)12-14-29(7)24(27)11-10-22-23-19-25(2,3)15-16-26(23,4)17-18-28(22,29)6/h9-10,21,23-24H,8,11-19H2,1-7H3/t21-,23-,24+,26+,27-,28+,29+/m0/s1
InChIKeyBUSIZDBOZRBEOT-PZUQKJEFSA-N
MW394.69 g/mol
LogP8.73
Rot. Bonds

About (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene

(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene (PubChem CID 15427754) has the molecular formula C29H46 and a molecular weight of 394.69 g/mol. Its IUPAC name is (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene.

Molecular Properties

Compound Name(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene
PubChem CID15427754
Molecular FormulaC29H46
Molecular Weight394.69 g/mol
Exact Mass394.36
IUPAC Name(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene
SMILESCC1=CCC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H46/c1-20-9-8-13-27(5)21(20)12-14-29(7)24(27)11-10-22-23-19-25(2,3)15-16-26(23,4)17-18-28(22,29)6/h9-10,21,23-24H,8,11-19H2,1-7H3/t21-,23-,24+,26+,27-,28+,29+/m0/s1
InChIKeyBUSIZDBOZRBEOT-PZUQKJEFSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene with MolForge

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Related Compounds

(4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene
CID 23256690
(3R,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 163069302
(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 6708529
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060
(4aS,6aS,6bR,8aS,12aS,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 154827960
(3S,6aR,6bS,8aR,12aS,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
CID 24810892
(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 21136261
(3S,4aR,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene
CID 165355558
(3S,4aS,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene
CID 162919673
(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 102484852
[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,6aR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 5318302

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene?
The IUPAC name of (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene (CID 15427754) is (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene.
What is the SMILES notation for (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene?
The canonical SMILES for (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene is CC1=CCC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene?
The InChIKey is BUSIZDBOZRBEOT-PZUQKJEFSA-N. The full InChI is InChI=1S/C29H46/c1-20-9-8-13-27(5)21(20)12-14-29(7)24(27)11-10-22-23-19-25(2,3)15-16-26(23,4)17-18-28(22,29)6/h9-10,21,23-24H,8,11-19H2,1-7H3/t21-,23-,24+,26+,27-,28+,29+/m0/s1.
What are the key properties of (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene?
(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene has a molecular weight of 394.69 g/mol, XLogP of 8.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene is sourced from PubChem (CID 15427754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).