(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol

C34H58O4Si — CID 14216618

IUPAC(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol
SMILESCOC(C)(C)OCC#C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C34H58O4Si/c1-30(2,3)39(10,11)38-25-17-20-32(6)24(23-25)13-14-26-27-15-16-29(33(27,7)21-18-28(26)32)34(8,35)19-12-22-37-31(4,5)36-9/h13,25-29,35H,14-18,20-23H2,1-11H3/t25-,26-,27-,28-,29-,32-,33-,34-/m0/s1
InChIKeySZAWRBSRDOGZCX-ZXRBHRSYSA-N
MW558.92 g/mol
LogP8.11
Rot. Bonds6

About (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol

(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol (PubChem CID 14216618) has the molecular formula C34H58O4Si and a molecular weight of 558.92 g/mol. Its IUPAC name is (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol.

Molecular Properties

Compound Name(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol
PubChem CID14216618
Molecular FormulaC34H58O4Si
Molecular Weight558.92 g/mol
Exact Mass558.41
IUPAC Name(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol
SMILESCOC(C)(C)OCC#C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C34H58O4Si/c1-30(2,3)39(10,11)38-25-17-20-32(6)24(23-25)13-14-26-27-15-16-29(33(27,7)21-18-28(26)32)34(8,35)19-12-22-37-31(4,5)36-9/h13,25-29,35H,14-18,20-23H2,1-11H3/t25-,26-,27-,28-,29-,32-,33-,34-/m0/s1
InChIKeySZAWRBSRDOGZCX-ZXRBHRSYSA-N
XLogP8.11
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.92
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol?
The IUPAC name of (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol (CID 14216618) is (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol.
What is the SMILES notation for (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol?
The canonical SMILES for (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol is COC(C)(C)OCC#C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol?
The InChIKey is SZAWRBSRDOGZCX-ZXRBHRSYSA-N. The full InChI is InChI=1S/C34H58O4Si/c1-30(2,3)39(10,11)38-25-17-20-32(6)24(23-25)13-14-26-27-15-16-29(33(27,7)21-18-28(26)32)34(8,35)19-12-22-37-31(4,5)36-9/h13,25-29,35H,14-18,20-23H2,1-11H3/t25-,26-,27-,28-,29-,32-,33-,34-/m0/s1.
What are the key properties of (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol?
(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol has a molecular weight of 558.92 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methoxypropan-2-yloxy)pent-3-yn-2-ol is sourced from PubChem (CID 14216618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).