1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone

C30H58O4Si3 — CID 22211939

IUPAC1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone
SMILESC[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12
InChIInChI=1S/C30H58O4Si3/c1-29-17-16-22(33-36(6,7)8)18-21(29)12-13-23-24-14-15-25(26(31)20-32-35(3,4)5)30(24,2)19-27(28(23)29)34-37(9,10)11/h21-25,27-28H,12-20H2,1-11H3/t21-,22-,23+,24+,25-,27+,28-,29+,30+/m1/s1
InChIKeyUNLCXDYGUPZCQD-WTAMTVLQSA-N
MW567.05 g/mol
LogP8.12
Rot. Bonds8

About 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone

1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone (PubChem CID 22211939) has the molecular formula C30H58O4Si3 and a molecular weight of 567.05 g/mol. Its IUPAC name is 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone.

Molecular Properties

Compound Name1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone
PubChem CID22211939
Molecular FormulaC30H58O4Si3
Molecular Weight567.05 g/mol
Exact Mass566.36
IUPAC Name1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone
SMILESC[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12
InChIInChI=1S/C30H58O4Si3/c1-29-17-16-22(33-36(6,7)8)18-21(29)12-13-23-24-14-15-25(26(31)20-32-35(3,4)5)30(24,2)19-27(28(23)29)34-37(9,10)11/h21-25,27-28H,12-20H2,1-11H3/t21-,22-,23+,24+,25-,27+,28-,29+,30+/m1/s1
InChIKeyUNLCXDYGUPZCQD-WTAMTVLQSA-N
XLogP8.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone?
The IUPAC name of 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone (CID 22211939) is 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone.
What is the SMILES notation for 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone?
The canonical SMILES for 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone is C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12.
What is the InChIKey of 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone?
The InChIKey is UNLCXDYGUPZCQD-WTAMTVLQSA-N. The full InChI is InChI=1S/C30H58O4Si3/c1-29-17-16-22(33-36(6,7)8)18-21(29)12-13-23-24-14-15-25(26(31)20-32-35(3,4)5)30(24,2)19-27(28(23)29)34-37(9,10)11/h21-25,27-28H,12-20H2,1-11H3/t21-,22-,23+,24+,25-,27+,28-,29+,30+/m1/s1.
What are the key properties of 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone?
1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone has a molecular weight of 567.05 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone is sourced from PubChem (CID 22211939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).