(4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one

C33H58O2Si — CID 22296929

IUPAC(4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one
SMILESCC1(C)CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C33H58O2Si/c1-28(2)20-21-30(5)22(27(28)35-36(9,10)11)14-18-32(7)24(30)12-13-25-31(6)17-16-26(34)29(3,4)23(31)15-19-33(25,32)8/h22-25,27H,12-21H2,1-11H3/t22-,23+,24+,25+,27-,30-,31+,32+,33+/m1/s1
InChIKeyOGVRNNOPDPTPSK-AJNVFFKQSA-N
MW514.91 g/mol
LogP9.29
Rot. Bonds2

About (4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one

(4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one (PubChem CID 22296929) has the molecular formula C33H58O2Si and a molecular weight of 514.91 g/mol. Its IUPAC name is (4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one.

Molecular Properties

Compound Name(4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one
PubChem CID22296929
Molecular FormulaC33H58O2Si
Molecular Weight514.91 g/mol
Exact Mass514.42
IUPAC Name(4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one
SMILESCC1(C)CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C33H58O2Si/c1-28(2)20-21-30(5)22(27(28)35-36(9,10)11)14-18-32(7)24(30)12-13-25-31(6)17-16-26(34)29(3,4)23(31)15-19-33(25,32)8/h22-25,27H,12-21H2,1-11H3/t22-,23+,24+,25+,27-,30-,31+,32+,33+/m1/s1
InChIKeyOGVRNNOPDPTPSK-AJNVFFKQSA-N
XLogP9.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one?
The IUPAC name of (4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one (CID 22296929) is (4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one.
What is the SMILES notation for (4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one?
The canonical SMILES for (4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one is CC1(C)CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)[C@H]1O[Si](C)(C)C.
What is the InChIKey of (4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one?
The InChIKey is OGVRNNOPDPTPSK-AJNVFFKQSA-N. The full InChI is InChI=1S/C33H58O2Si/c1-28(2)20-21-30(5)22(27(28)35-36(9,10)11)14-18-32(7)24(30)12-13-25-31(6)17-16-26(34)29(3,4)23(31)15-19-33(25,32)8/h22-25,27H,12-21H2,1-11H3/t22-,23+,24+,25+,27-,30-,31+,32+,33+/m1/s1.
What are the key properties of (4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one?
(4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one has a molecular weight of 514.91 g/mol, XLogP of 9.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one is sourced from PubChem (CID 22296929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).