[(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol

C39H72O3Si — CID 67723695

IUPAC[(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol
SMILESCCCCCCC1(OCC)CC[C@H]2[C@@H]3CC=C4CC(O[Si](CCCC)(CCCC)CCCC)CC[C@]4(CO)[C@@H]3CC[C@@]21C
InChIInChI=1S/C39H72O3Si/c1-7-12-16-17-23-39(41-11-5)26-22-35-34-19-18-32-30-33(20-25-38(32,31-40)36(34)21-24-37(35,39)6)42-43(27-13-8-2,28-14-9-3)29-15-10-4/h18,33-36,40H,7-17,19-31H2,1-6H3/t33?,34-,35-,36+,37-,38+,39?/m0/s1
InChIKeyKXGHVFSYFXWEBN-WPNQGIMPSA-N
MW617.09 g/mol
LogP11.40
Rot. Bonds19

About [(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol

[(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol (PubChem CID 67723695) has the molecular formula C39H72O3Si and a molecular weight of 617.09 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol
PubChem CID67723695
Molecular FormulaC39H72O3Si
Molecular Weight617.09 g/mol
Exact Mass616.53
IUPAC Name[(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol
SMILESCCCCCCC1(OCC)CC[C@H]2[C@@H]3CC=C4CC(O[Si](CCCC)(CCCC)CCCC)CC[C@]4(CO)[C@@H]3CC[C@@]21C
InChIInChI=1S/C39H72O3Si/c1-7-12-16-17-23-39(41-11-5)26-22-35-34-19-18-32-30-33(20-25-38(32,31-40)36(34)21-24-37(35,39)6)42-43(27-13-8-2,28-14-9-3)29-15-10-4/h18,33-36,40H,7-17,19-31H2,1-6H3/t33?,34-,35-,36+,37-,38+,39?/m0/s1
InChIKeyKXGHVFSYFXWEBN-WPNQGIMPSA-N
XLogP11.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.09
LogP ≤ 511.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol with MolForge

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Related Compounds

[(3S,8R,9S,10S,13S,14S,17S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol
CID 22806860
acetic acid;(8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 131711428
[10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 536544
[(3S,8S,9S,10S,13R,14S,17R)-3-methoxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanol
CID 22296460
CID 13370497
CID 13370497
trimethyl-[[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 22214247
(8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57143334
[(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67865282
(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 71248212
(3S,8R,9R,10S,13S,14R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7060877
(8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 70605914
[(3S,8R,9S,10S,13S,14S,17S)-17-deuterio-10-[(S)-deuterio(hydroxy)methyl]-17-hydroxy-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 25240051

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol?
The IUPAC name of [(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol (CID 67723695) is [(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol.
What is the SMILES notation for [(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol?
The canonical SMILES for [(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol is CCCCCCC1(OCC)CC[C@H]2[C@@H]3CC=C4CC(O[Si](CCCC)(CCCC)CCCC)CC[C@]4(CO)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol?
The InChIKey is KXGHVFSYFXWEBN-WPNQGIMPSA-N. The full InChI is InChI=1S/C39H72O3Si/c1-7-12-16-17-23-39(41-11-5)26-22-35-34-19-18-32-30-33(20-25-38(32,31-40)36(34)21-24-37(35,39)6)42-43(27-13-8-2,28-14-9-3)29-15-10-4/h18,33-36,40H,7-17,19-31H2,1-6H3/t33?,34-,35-,36+,37-,38+,39?/m0/s1.
What are the key properties of [(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol?
[(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol has a molecular weight of 617.09 g/mol, XLogP of 11.40, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13S,14S)-17-ethoxy-17-hexyl-13-methyl-3-tributylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methanol is sourced from PubChem (CID 67723695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).