[(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate

C29H50O5Si — CID 10553624

IUPAC[(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@H]2[C@@](CO[Si](C(C)C)(C(C)C)C(C)C)(CC[C@H]3[C@H](C)CCC(=O)[C@@]32C)C[C@H]1C
InChIInChI=1S/C29H50O5Si/c1-17(2)35(18(3)4,19(5)6)33-16-29-14-13-23-20(7)11-12-24(31)28(23,10)27(29)25(32)26(21(8)15-29)34-22(9)30/h17-21,23,26-27H,11-16H2,1-10H3/t20-,21-,23+,26-,27-,28-,29+/m1/s1
InChIKeyOCMIVERRJWMDOA-BIIFTVPFSA-N
MW506.80 g/mol
LogP6.74
Rot. Bonds7

About [(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate

[(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate (PubChem CID 10553624) has the molecular formula C29H50O5Si and a molecular weight of 506.80 g/mol. Its IUPAC name is [(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate
PubChem CID10553624
Molecular FormulaC29H50O5Si
Molecular Weight506.80 g/mol
Exact Mass506.34
IUPAC Name[(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@H]2[C@@](CO[Si](C(C)C)(C(C)C)C(C)C)(CC[C@H]3[C@H](C)CCC(=O)[C@@]32C)C[C@H]1C
InChIInChI=1S/C29H50O5Si/c1-17(2)35(18(3)4,19(5)6)33-16-29-14-13-23-20(7)11-12-24(31)28(23,10)27(29)25(32)26(21(8)15-29)34-22(9)30/h17-21,23,26-27H,11-16H2,1-10H3/t20-,21-,23+,26-,27-,28-,29+/m1/s1
InChIKeyOCMIVERRJWMDOA-BIIFTVPFSA-N
XLogP6.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate?
The IUPAC name of [(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate (CID 10553624) is [(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate?
The canonical SMILES for [(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate is CC(=O)O[C@H]1C(=O)[C@H]2[C@@](CO[Si](C(C)C)(C(C)C)C(C)C)(CC[C@H]3[C@H](C)CCC(=O)[C@@]32C)C[C@H]1C.
What is the InChIKey of [(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate?
The InChIKey is OCMIVERRJWMDOA-BIIFTVPFSA-N. The full InChI is InChI=1S/C29H50O5Si/c1-17(2)35(18(3)4,19(5)6)33-16-29-14-13-23-20(7)11-12-24(31)28(23,10)27(29)25(32)26(21(8)15-29)34-22(9)30/h17-21,23,26-27H,11-16H2,1-10H3/t20-,21-,23+,26-,27-,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate?
[(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate has a molecular weight of 506.80 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4aS,4bS,8R,8aS,10aR)-2,4b,8-trimethyl-4,5-dioxo-10a-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4a,6,7,8,8a,9,10-decahydrophenanthren-3-yl] acetate is sourced from PubChem (CID 10553624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).