(3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C18H26O5S — CID 59111653

IUPAC(3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C4=C(CCC3C1CCC2=O)C[C@H](OSOOO)CC4
InChIInChI=1S/C18H26O5S/c1-18-9-8-14-13-5-3-12(21-24-23-22-20)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h12,14-16,20H,2-10H2,1H3/t12-,14?,15?,16?,18?/m1/s1
InChIKeyDZZJKXDSHXLVNL-XSOSOZTNSA-N
MW354.47 g/mol
LogP4.64
Rot. Bonds4

About (3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 59111653) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is (3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID59111653
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Name(3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C4=C(CCC3C1CCC2=O)C[C@H](OSOOO)CC4
InChIInChI=1S/C18H26O5S/c1-18-9-8-14-13-5-3-12(21-24-23-22-20)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h12,14-16,20H,2-10H2,1H3/t12-,14?,15?,16?,18?/m1/s1
InChIKeyDZZJKXDSHXLVNL-XSOSOZTNSA-N
XLogP4.64
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 59111653) is (3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CC12CCC3C4=C(CCC3C1CCC2=O)C[C@H](OSOOO)CC4.
What is the InChIKey of (3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is DZZJKXDSHXLVNL-XSOSOZTNSA-N. The full InChI is InChI=1S/C18H26O5S/c1-18-9-8-14-13-5-3-12(21-24-23-22-20)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h12,14-16,20H,2-10H2,1H3/t12-,14?,15?,16?,18?/m1/s1.
What are the key properties of (3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 354.47 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 59111653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).