(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione

C37H64O3Si — CID 58456567

IUPAC(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione
SMILESCC1(C)CC[C@]2(CCO[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H64O3Si/c1-31(2,3)41(11,12)40-22-21-37-19-17-32(4,5)24-25(37)30-26(38)23-28-34(8)15-14-29(39)33(6,7)27(34)13-16-35(28,9)36(30,10)18-20-37/h25,27-28,30H,13-24H2,1-12H3/t25-,27-,28+,30-,34-,35+,36+,37+/m0/s1
InChIKeyMHJATDJZLOWKJP-KMIXLPJGSA-N
MW585.00 g/mol
LogP10.03
Rot. Bonds4

About (4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione

(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione (PubChem CID 58456567) has the molecular formula C37H64O3Si and a molecular weight of 585.00 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione.

Molecular Properties

Compound Name(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione
PubChem CID58456567
Molecular FormulaC37H64O3Si
Molecular Weight585.00 g/mol
Exact Mass584.46
IUPAC Name(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione
SMILESCC1(C)CC[C@]2(CCO[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H64O3Si/c1-31(2,3)41(11,12)40-22-21-37-19-17-32(4,5)24-25(37)30-26(38)23-28-34(8)15-14-29(39)33(6,7)27(34)13-16-35(28,9)36(30,10)18-20-37/h25,27-28,30H,13-24H2,1-12H3/t25-,27-,28+,30-,34-,35+,36+,37+/m0/s1
InChIKeyMHJATDJZLOWKJP-KMIXLPJGSA-N
XLogP10.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.00
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione?
The IUPAC name of (4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione (CID 58456567) is (4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione.
What is the SMILES notation for (4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione?
The canonical SMILES for (4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione is CC1(C)CC[C@]2(CCO[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione?
The InChIKey is MHJATDJZLOWKJP-KMIXLPJGSA-N. The full InChI is InChI=1S/C37H64O3Si/c1-31(2,3)41(11,12)40-22-21-37-19-17-32(4,5)24-25(37)30-26(38)23-28-34(8)15-14-29(39)33(6,7)27(34)13-16-35(28,9)36(30,10)18-20-37/h25,27-28,30H,13-24H2,1-12H3/t25-,27-,28+,30-,34-,35+,36+,37+/m0/s1.
What are the key properties of (4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione?
(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione has a molecular weight of 585.00 g/mol, XLogP of 10.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione is sourced from PubChem (CID 58456567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).