(3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol

C43H82O6Si2 — CID 10327735

IUPAC(3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
SMILESCOCCOCO[C@@H]1C[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O)CC[C@H]2[C@@H]2CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]21
InChIInChI=1S/C43H82O6Si2/c1-30(17-22-37(41(8,9)44)49-51(15,16)40(5,6)7)34-20-21-35-33-19-18-31-27-32(48-50(13,14)39(2,3)4)23-24-42(31,10)38(33)36(28-43(34,35)11)47-29-46-26-25-45-12/h18,30,32-38,44H,17,19-29H2,1-16H3/t30-,32+,33+,34-,35+,36-,37-,38-,42+,43-/m1/s1
InChIKeyXOFSYUYJWWIXDB-OMDQLBDZSA-N
MW751.29 g/mol
LogP11.15
Rot. Bonds15

About (3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol

(3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol (PubChem CID 10327735) has the molecular formula C43H82O6Si2 and a molecular weight of 751.29 g/mol. Its IUPAC name is (3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
PubChem CID10327735
Molecular FormulaC43H82O6Si2
Molecular Weight751.29 g/mol
Exact Mass750.56
IUPAC Name(3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
SMILESCOCCOCO[C@@H]1C[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O)CC[C@H]2[C@@H]2CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]21
InChIInChI=1S/C43H82O6Si2/c1-30(17-22-37(41(8,9)44)49-51(15,16)40(5,6)7)34-20-21-35-33-19-18-31-27-32(48-50(13,14)39(2,3)4)23-24-42(31,10)38(33)36(28-43(34,35)11)47-29-46-26-25-45-12/h18,30,32-38,44H,17,19-29H2,1-16H3/t30-,32+,33+,34-,35+,36-,37-,38-,42+,43-/m1/s1
InChIKeyXOFSYUYJWWIXDB-OMDQLBDZSA-N
XLogP11.15
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.29
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol?
The IUPAC name of (3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol (CID 10327735) is (3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol.
What is the SMILES notation for (3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol?
The canonical SMILES for (3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol is COCCOCO[C@@H]1C[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O)CC[C@H]2[C@@H]2CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]21.
What is the InChIKey of (3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol?
The InChIKey is XOFSYUYJWWIXDB-OMDQLBDZSA-N. The full InChI is InChI=1S/C43H82O6Si2/c1-30(17-22-37(41(8,9)44)49-51(15,16)40(5,6)7)34-20-21-35-33-19-18-31-27-32(48-50(13,14)39(2,3)4)23-24-42(31,10)38(33)36(28-43(34,35)11)47-29-46-26-25-45-12/h18,30,32-38,44H,17,19-29H2,1-16H3/t30-,32+,33+,34-,35+,36-,37-,38-,42+,43-/m1/s1.
What are the key properties of (3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol?
(3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol has a molecular weight of 751.29 g/mol, XLogP of 11.15, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,8S,9S,10R,11R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 10327735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).