S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate

C39H52O5S — CID 91282775

IUPACS-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate
SMILESCOc1ccc2c(c1)CC[C@@]1(C=CO[C@H]3CCCCO3)[C@@H]3CCC[C@@]3(C)C[C@H](c3ccc(OCCCCCSC(C)=O)cc3)[C@H]21
InChIInChI=1S/C39H52O5S/c1-28(40)45-25-8-4-6-22-42-31-14-12-29(13-15-31)34-27-38(2)19-9-10-35(38)39(21-24-44-36-11-5-7-23-43-36)20-18-30-26-32(41-3)16-17-33(30)37(34)39/h12-17,21,24,26,34-37H,4-11,18-20,22-23,25,27H2,1-3H3/t34-,35-,36+,37+,38+,39-/m1/s1
InChIKeyZGBRSTXXWXSGLN-VWODFMBNSA-N
MW632.91 g/mol
LogP9.59
Rot. Bonds12

About S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate

S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate (PubChem CID 91282775) has the molecular formula C39H52O5S and a molecular weight of 632.91 g/mol. Its IUPAC name is S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate.

Molecular Properties

Compound NameS-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate
PubChem CID91282775
Molecular FormulaC39H52O5S
Molecular Weight632.91 g/mol
Exact Mass632.35
IUPAC NameS-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate
SMILESCOc1ccc2c(c1)CC[C@@]1(C=CO[C@H]3CCCCO3)[C@@H]3CCC[C@@]3(C)C[C@H](c3ccc(OCCCCCSC(C)=O)cc3)[C@H]21
InChIInChI=1S/C39H52O5S/c1-28(40)45-25-8-4-6-22-42-31-14-12-29(13-15-31)34-27-38(2)19-9-10-35(38)39(21-24-44-36-11-5-7-23-43-36)20-18-30-26-32(41-3)16-17-33(30)37(34)39/h12-17,21,24,26,34-37H,4-11,18-20,22-23,25,27H2,1-3H3/t34-,35-,36+,37+,38+,39-/m1/s1
InChIKeyZGBRSTXXWXSGLN-VWODFMBNSA-N
XLogP9.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.91
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate?
The IUPAC name of S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate (CID 91282775) is S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate.
What is the SMILES notation for S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate?
The canonical SMILES for S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate is COc1ccc2c(c1)CC[C@@]1(C=CO[C@H]3CCCCO3)[C@@H]3CCC[C@@]3(C)C[C@H](c3ccc(OCCCCCSC(C)=O)cc3)[C@H]21.
What is the InChIKey of S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate?
The InChIKey is ZGBRSTXXWXSGLN-VWODFMBNSA-N. The full InChI is InChI=1S/C39H52O5S/c1-28(40)45-25-8-4-6-22-42-31-14-12-29(13-15-31)34-27-38(2)19-9-10-35(38)39(21-24-44-36-11-5-7-23-43-36)20-18-30-26-32(41-3)16-17-33(30)37(34)39/h12-17,21,24,26,34-37H,4-11,18-20,22-23,25,27H2,1-3H3/t34-,35-,36+,37+,38+,39-/m1/s1.
What are the key properties of S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate?
S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate has a molecular weight of 632.91 g/mol, XLogP of 9.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate is sourced from PubChem (CID 91282775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).