3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene

C33H56 — CID 21136302

IUPAC3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
SMILESCC1C(C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(C)C(C)(C)C5CCC43C)C2CC1(C)C
InChIInChI=1S/C33H56/c1-21-14-16-31(9)26(29(21,6)7)15-17-33(11)27(31)13-12-24-25-20-28(4,5)22(2)23(3)30(25,8)18-19-32(24,33)10/h12,21-23,25-27H,13-20H2,1-11H3
InChIKeyHOEMUJTXGSVSEV-UHFFFAOYSA-N
MW452.81 g/mol
LogP9.94
Rot. Bonds

About 3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene

3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene (PubChem CID 21136302) has the molecular formula C33H56 and a molecular weight of 452.81 g/mol. Its IUPAC name is 3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene.

Molecular Properties

Compound Name3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
PubChem CID21136302
Molecular FormulaC33H56
Molecular Weight452.81 g/mol
Exact Mass452.44
IUPAC Name3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
SMILESCC1C(C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(C)C(C)(C)C5CCC43C)C2CC1(C)C
InChIInChI=1S/C33H56/c1-21-14-16-31(9)26(29(21,6)7)15-17-33(11)27(31)13-12-24-25-20-28(4,5)22(2)23(3)30(25,8)18-19-32(24,33)10/h12,21-23,25-27H,13-20H2,1-11H3
InChIKeyHOEMUJTXGSVSEV-UHFFFAOYSA-N
XLogP9.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene with MolForge

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Related Compounds

2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol
CID 21136301
[(4aS,6aR,6bR,10S,12aS,14bS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methanol
CID 158465853
[(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol
CID 163713869
(4aS,6aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 142319364
(3S,4aS,6aR,6bS,8aR,9R,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-tetradecahydropicene-3,9-diol
CID 51652145
(2R,3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
CID 14587365
(3R,4aS,6aR,6bS,8S,8aS,12aS,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
CID 162928195
(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
(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,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
(3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162962580
(3R,3aR,5aS,5bR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 42608300

Frequently Asked Questions

What is the IUPAC name of 3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene?
The IUPAC name of 3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene (CID 21136302) is 3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene.
What is the SMILES notation for 3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene?
The canonical SMILES for 3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene is CC1C(C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(C)C(C)(C)C5CCC43C)C2CC1(C)C.
What is the InChIKey of 3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene?
The InChIKey is HOEMUJTXGSVSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56/c1-21-14-16-31(9)26(29(21,6)7)15-17-33(11)27(31)13-12-24-25-20-28(4,5)22(2)23(3)30(25,8)18-19-32(24,33)10/h12,21-23,25-27H,13-20H2,1-11H3.
What are the key properties of 3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene?
3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene has a molecular weight of 452.81 g/mol, XLogP of 9.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene is sourced from PubChem (CID 21136302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).