(8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C31H31O2S2+ — CID 166446978

IUPAC(8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1cc2c(cc1[S+]1c3ccccc3Sc3ccccc31)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C31H31O2S2/c1-31-16-15-20-21(23(31)13-14-30(31)32)12-11-19-17-24(33-2)29(18-22(19)20)35-27-9-5-3-7-25(27)34-26-8-4-6-10-28(26)35/h3-10,17-18,20-21,23H,11-16H2,1-2H3/q+1/t20-,21+,23-,31-/m0/s1
InChIKeyDIUIEZCHWAQAGH-LIKUKZONSA-N
MW499.72 g/mol
LogP7.68
Rot. Bonds2

About (8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 166446978) has the molecular formula C31H31O2S2+ and a molecular weight of 499.72 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID166446978
Molecular FormulaC31H31O2S2+
Molecular Weight499.72 g/mol
Exact Mass499.18
IUPAC Name(8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1cc2c(cc1[S+]1c3ccccc3Sc3ccccc31)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C31H31O2S2/c1-31-16-15-20-21(23(31)13-14-30(31)32)12-11-19-17-24(33-2)29(18-22(19)20)35-27-9-5-3-7-25(27)34-26-8-4-6-10-28(26)35/h3-10,17-18,20-21,23H,11-16H2,1-2H3/q+1/t20-,21+,23-,31-/m0/s1
InChIKeyDIUIEZCHWAQAGH-LIKUKZONSA-N
XLogP7.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one
CID 162411275
10-((8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-2-yl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436426
(8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 69205717
(8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138972452
10-Methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-2,4,6,9,11,13,15,17,20,23-decaen-19-one
CID 22597172
10-Methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one
CID 22597174
10-[9,9-Bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one
CID 58320902
2-(2,6-Dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]
CID 90305342
11'-(2,6-Dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene]
CID 130239927
(4-Acetylphenyl)-(6-methoxy-9,9-dimethylfluoren-2-yl)-phenylsulfanium
CID 141699277
Spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine]
CID 168834595
Spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine]
CID 168834616

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 166446978) is (8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COc1cc2c(cc1[S+]1c3ccccc3Sc3ccccc31)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2.
What is the InChIKey of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is DIUIEZCHWAQAGH-LIKUKZONSA-N. The full InChI is InChI=1S/C31H31O2S2/c1-31-16-15-20-21(23(31)13-14-30(31)32)12-11-19-17-24(33-2)29(18-22(19)20)35-27-9-5-3-7-25(27)34-26-8-4-6-10-28(26)35/h3-10,17-18,20-21,23H,11-16H2,1-2H3/q+1/t20-,21+,23-,31-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 499.72 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 166446978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).