[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane

C28H46O2Si — CID 53379309

IUPAC[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C(C)C)(C(C)C)C(C)C)CC[C@@H]12
InChIInChI=1S/C28H46O2Si/c1-18(2)31(19(3)4,20(5)6)30-27-14-13-26-25-11-9-21-17-22(29-8)10-12-23(21)24(25)15-16-28(26,27)7/h10,12,17-20,24-27H,9,11,13-16H2,1-8H3/t24-,25-,26+,27?,28+/m1/s1
InChIKeyNTOPGSQVGGTDRG-XUHYMAQVSA-N
MW442.76 g/mol
LogP8.11
Rot. Bonds6

About [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane

[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane (PubChem CID 53379309) has the molecular formula C28H46O2Si and a molecular weight of 442.76 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane
PubChem CID53379309
Molecular FormulaC28H46O2Si
Molecular Weight442.76 g/mol
Exact Mass442.33
IUPAC Name[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C(C)C)(C(C)C)C(C)C)CC[C@@H]12
InChIInChI=1S/C28H46O2Si/c1-18(2)31(19(3)4,20(5)6)30-27-14-13-26-25-11-9-21-17-22(29-8)10-12-23(21)24(25)15-16-28(26,27)7/h10,12,17-20,24-27H,9,11,13-16H2,1-8H3/t24-,25-,26+,27?,28+/m1/s1
InChIKeyNTOPGSQVGGTDRG-XUHYMAQVSA-N
XLogP8.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.76
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane with MolForge

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Related Compounds

[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol
CID 145003626
[(8S,9R,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 94036772
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509
(8S,9S,13S,14S,17S)-17-ethynyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 22797581
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 169440017

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane (CID 53379309) is [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C(C)C)(C(C)C)C(C)C)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is NTOPGSQVGGTDRG-XUHYMAQVSA-N. The full InChI is InChI=1S/C28H46O2Si/c1-18(2)31(19(3)4,20(5)6)30-27-14-13-26-25-11-9-21-17-22(29-8)10-12-23(21)24(25)15-16-28(26,27)7/h10,12,17-20,24-27H,9,11,13-16H2,1-8H3/t24-,25-,26+,27?,28+/m1/s1.
What are the key properties of [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane?
[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 442.76 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 53379309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).