[(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate

C21H29NO5S — CID 87154190

IUPAC[(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESCOC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)/C(=N/O)CC[C@@H]23)c2ccc(OS(C)(=O)=O)cc21
InChIInChI=1S/C21H29NO5S/c1-21-9-8-16-15-5-4-14(27-28(3,24)25)11-17(15)13(12-26-2)10-18(16)19(21)6-7-20(21)22-23/h4-5,11,13,16,18-19,23H,6-10,12H2,1-3H3/b22-20+/t13-,16+,18+,19-,21-/m0/s1
InChIKeyFVUAVRGVSXTYOC-FQDKJSSOSA-N
MW407.53 g/mol
LogP3.90
Rot. Bonds4

About [(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate

[(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate (PubChem CID 87154190) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is [(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
PubChem CID87154190
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name[(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESCOC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)/C(=N/O)CC[C@@H]23)c2ccc(OS(C)(=O)=O)cc21
InChIInChI=1S/C21H29NO5S/c1-21-9-8-16-15-5-4-14(27-28(3,24)25)11-17(15)13(12-26-2)10-18(16)19(21)6-7-20(21)22-23/h4-5,11,13,16,18-19,23H,6-10,12H2,1-3H3/b22-20+/t13-,16+,18+,19-,21-/m0/s1
InChIKeyFVUAVRGVSXTYOC-FQDKJSSOSA-N
XLogP3.90
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate with MolForge

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Related Compounds

(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 66803056
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
(6S,8R,9S,13S,14S,17S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 59725635
(Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine
CID 101280448
N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 91527693
(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021
(8R,9S,13S,14S,17E)-6-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 20845660
[(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 66803080
(6R,8R,9S,10R,13S,14S)-17-hydroxy-6-(methoxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(6S,8R,9S,10R,13S,14S)-17-hydroxy-6-(methoxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(6R,8R,9S,13S,14S)-3-hydroxy-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(6S,8R,9S,13S,14S)-3-hydroxy-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(6R,8R,9S,13S,14S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(6S,8R,9S,13S,14S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158747051
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-(methoxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(6R,8R,9S,13S,14S)-3-hydroxy-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(6S,8R,9S,13S,14S)-3-hydroxy-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(6R,8R,9S,13S,14S,17S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(6S,8R,9S,13S,14S,17S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 162018223
[(8S,9S,13R,14S,17S)-13-methyl-3-methylsulfonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 98564597
1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate
CID 177464031

Frequently Asked Questions

What is the IUPAC name of [(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The IUPAC name of [(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate (CID 87154190) is [(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate.
What is the SMILES notation for [(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The canonical SMILES for [(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate is COC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)/C(=N/O)CC[C@@H]23)c2ccc(OS(C)(=O)=O)cc21.
What is the InChIKey of [(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The InChIKey is FVUAVRGVSXTYOC-FQDKJSSOSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-21-9-8-16-15-5-4-14(27-28(3,24)25)11-17(15)13(12-26-2)10-18(16)19(21)6-7-20(21)22-23/h4-5,11,13,16,18-19,23H,6-10,12H2,1-3H3/b22-20+/t13-,16+,18+,19-,21-/m0/s1.
What are the key properties of [(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
[(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate has a molecular weight of 407.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate is sourced from PubChem (CID 87154190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).