(8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]

C34H42F2O4S — CID 162623277

IUPAC(8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
SMILESCOc1ccc(S[C@@H](C=C(F)F)CCCCOc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CCC32OCCO2)cc1
InChIInChI=1S/C34H42F2O4S/c1-33-16-14-29-28-13-9-25(21-23(28)6-12-30(29)31(33)15-17-34(33)39-19-20-40-34)38-18-4-3-5-27(22-32(35)36)41-26-10-7-24(37-2)8-11-26/h7-11,13,21-22,27,29-31H,3-6,12,14-20H2,1-2H3/t27-,29-,30-,31+,33+/m1/s1
InChIKeyLCCPZUXPPVBUMG-XCPZOAQXSA-N
MW584.77 g/mol
LogP8.78
Rot. Bonds10

About (8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]

(8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] (PubChem CID 162623277) has the molecular formula C34H42F2O4S and a molecular weight of 584.77 g/mol. Its IUPAC name is (8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene].

Molecular Properties

Compound Name(8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
PubChem CID162623277
Molecular FormulaC34H42F2O4S
Molecular Weight584.77 g/mol
Exact Mass584.28
IUPAC Name(8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
SMILESCOc1ccc(S[C@@H](C=C(F)F)CCCCOc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CCC32OCCO2)cc1
InChIInChI=1S/C34H42F2O4S/c1-33-16-14-29-28-13-9-25(21-23(28)6-12-30(29)31(33)15-17-34(33)39-19-20-40-34)38-18-4-3-5-27(22-32(35)36)41-26-10-7-24(37-2)8-11-26/h7-11,13,21-22,27,29-31H,3-6,12,14-20H2,1-2H3/t27-,29-,30-,31+,33+/m1/s1
InChIKeyLCCPZUXPPVBUMG-XCPZOAQXSA-N
XLogP8.78
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?
The IUPAC name of (8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] (CID 162623277) is (8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene].
What is the SMILES notation for (8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?
The canonical SMILES for (8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] is COc1ccc(S[C@@H](C=C(F)F)CCCCOc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CCC32OCCO2)cc1.
What is the InChIKey of (8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?
The InChIKey is LCCPZUXPPVBUMG-XCPZOAQXSA-N. The full InChI is InChI=1S/C34H42F2O4S/c1-33-16-14-29-28-13-9-25(21-23(28)6-12-30(29)31(33)15-17-34(33)39-19-20-40-34)38-18-4-3-5-27(22-32(35)36)41-26-10-7-24(37-2)8-11-26/h7-11,13,21-22,27,29-31H,3-6,12,14-20H2,1-2H3/t27-,29-,30-,31+,33+/m1/s1.
What are the key properties of (8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?
(8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] has a molecular weight of 584.77 g/mol, XLogP of 8.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,13'S,14'S)-3'-[(5R)-7,7-difluoro-5-(4-methoxyphenyl)sulfanylhept-6-enoxy]-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 162623277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).