(3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene

C34H50O3 — CID 54398369

IUPAC(3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCCOC(C)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)C1=CC[C@H]([C@@H](C)OCc2ccccc2)[C@@]1(C)CC3
InChIInChI=1S/C34H50O3/c1-8-35-24(3)37-31-19-21-34(7)29-18-20-33(6)27(23(2)36-22-25-12-10-9-11-13-25)15-16-28(33)26(29)14-17-30(34)32(31,4)5/h9-13,16,23-24,27,30-31H,8,14-15,17-22H2,1-7H3/t23-,24?,27-,30+,31+,33-,34-/m1/s1
InChIKeyVLQLAWUIWVBTAB-XCGYXWCBSA-N
MW506.77 g/mol
LogP8.64
Rot. Bonds8

About (3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene

(3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 54398369) has the molecular formula C34H50O3 and a molecular weight of 506.77 g/mol. Its IUPAC name is (3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID54398369
Molecular FormulaC34H50O3
Molecular Weight506.77 g/mol
Exact Mass506.38
IUPAC Name(3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCCOC(C)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)C1=CC[C@H]([C@@H](C)OCc2ccccc2)[C@@]1(C)CC3
InChIInChI=1S/C34H50O3/c1-8-35-24(3)37-31-19-21-34(7)29-18-20-33(6)27(23(2)36-22-25-12-10-9-11-13-25)15-16-28(33)26(29)14-17-30(34)32(31,4)5/h9-13,16,23-24,27,30-31H,8,14-15,17-22H2,1-7H3/t23-,24?,27-,30+,31+,33-,34-/m1/s1
InChIKeyVLQLAWUIWVBTAB-XCGYXWCBSA-N
XLogP8.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3S,5R,10S,13R,17S)-17-[(1R)-1-[(3-fluorophenyl)methoxy]ethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 54189667
[(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54142697
[(3S,5R,10S,13R,17R)-17-[(2S)-1-acetyloxypropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 70167702
benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141021743
(4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 91339326
(4R)-4-[(3S,5R,10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 69412184
(10S,13R,17S)-17-[(1S)-1-(3,4-dimethylpent-2-enoxy)ethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70310239
(5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 70189725
ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 70040517
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene-4,1'-cyclohexane]
CID 173248814
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174430785
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545

Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene (CID 54398369) is (3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene is CCOC(C)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)C1=CC[C@H]([C@@H](C)OCc2ccccc2)[C@@]1(C)CC3.
What is the InChIKey of (3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is VLQLAWUIWVBTAB-XCGYXWCBSA-N. The full InChI is InChI=1S/C34H50O3/c1-8-35-24(3)37-31-19-21-34(7)29-18-20-33(6)27(23(2)36-22-25-12-10-9-11-13-25)15-16-28(33)26(29)14-17-30(34)32(31,4)5/h9-13,16,23-24,27,30-31H,8,14-15,17-22H2,1-7H3/t23-,24?,27-,30+,31+,33-,34-/m1/s1.
What are the key properties of (3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene?
(3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 506.77 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S,13R,17S)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(1R)-1-phenylmethoxyethyl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 54398369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).