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

C34H50O2S — CID 57202301

IUPAC(3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-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)CSc2ccccc2)[C@@]1(C)CC3
InChIInChI=1S/C34H50O2S/c1-8-35-24(3)36-31-19-21-34(7)29-18-20-33(6)27(23(2)22-37-25-12-10-9-11-13-25)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
InChIKeyWNYRZMBPCWTIPL-XCGYXWCBSA-N
MW522.84 g/mol
LogP9.46
Rot. Bonds8

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

(3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 57202301) has the molecular formula C34H50O2S and a molecular weight of 522.84 g/mol. Its IUPAC name is (3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID57202301
Molecular FormulaC34H50O2S
Molecular Weight522.84 g/mol
Exact Mass522.35
IUPAC Name(3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-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)CSc2ccccc2)[C@@]1(C)CC3
InChIInChI=1S/C34H50O2S/c1-8-35-24(3)36-31-19-21-34(7)29-18-20-33(6)27(23(2)22-37-25-12-10-9-11-13-25)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
InChIKeyWNYRZMBPCWTIPL-XCGYXWCBSA-N
XLogP9.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.84
LogP ≤ 59.46
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,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene (CID 57202301) is (3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-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)CSc2ccccc2)[C@@]1(C)CC3.
What is the InChIKey of (3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is WNYRZMBPCWTIPL-XCGYXWCBSA-N. The full InChI is InChI=1S/C34H50O2S/c1-8-35-24(3)36-31-19-21-34(7)29-18-20-33(6)27(23(2)22-37-25-12-10-9-11-13-25)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,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene?
(3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 522.84 g/mol, XLogP of 9.46, 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,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 57202301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).