ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate

C33H54O8 — CID 74788823

IUPACethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
SMILESCC.CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)CC2[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]21C
InChIInChI=1S/C31H48O8.C2H6/c1-16(32)39-27(2,3)12-11-23(35)31(8,38)25-21(33)13-19-18-10-9-17-20(14-22(34)26(37)28(17,4)5)30(18,7)24(36)15-29(19,25)6;1-2/h9,18-22,25-26,33-34,37-38H,10-15H2,1-8H3;1-2H3/t18-,19?,20+,21+,22-,25-,26+,29-,30+,31-;/m0./s1
InChIKeyCWFPFPSQKARAGT-XQHYBFLTSA-N
MW578.79 g/mol
LogP4.15
Rot. Bonds6

About ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate

ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate (PubChem CID 74788823) has the molecular formula C33H54O8 and a molecular weight of 578.79 g/mol. Its IUPAC name is ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate.

Molecular Properties

Compound Nameethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
PubChem CID74788823
Molecular FormulaC33H54O8
Molecular Weight578.79 g/mol
Exact Mass578.38
IUPAC Nameethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
SMILESCC.CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)CC2[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]21C
InChIInChI=1S/C31H48O8.C2H6/c1-16(32)39-27(2,3)12-11-23(35)31(8,38)25-21(33)13-19-18-10-9-17-20(14-22(34)26(37)28(17,4)5)30(18,7)24(36)15-29(19,25)6;1-2/h9,18-22,25-26,33-34,37-38H,10-15H2,1-8H3;1-2H3/t18-,19?,20+,21+,22-,25-,26+,29-,30+,31-;/m0./s1
InChIKeyCWFPFPSQKARAGT-XQHYBFLTSA-N
XLogP4.15
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.79
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate?
The IUPAC name of ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate (CID 74788823) is ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate.
What is the SMILES notation for ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate?
The canonical SMILES for ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate is CC.CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)CC2[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]21C.
What is the InChIKey of ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate?
The InChIKey is CWFPFPSQKARAGT-XQHYBFLTSA-N. The full InChI is InChI=1S/C31H48O8.C2H6/c1-16(32)39-27(2,3)12-11-23(35)31(8,38)25-21(33)13-19-18-10-9-17-20(14-22(34)26(37)28(17,4)5)30(18,7)24(36)15-29(19,25)6;1-2/h9,18-22,25-26,33-34,37-38H,10-15H2,1-8H3;1-2H3/t18-,19?,20+,21+,22-,25-,26+,29-,30+,31-;/m0./s1.
What are the key properties of ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate?
ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate has a molecular weight of 578.79 g/mol, XLogP of 4.15, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate is sourced from PubChem (CID 74788823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).