6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium)

C37H64NO5PY34 — CID 158874070

About 6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium)

6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium) (PubChem CID 158874070) has the molecular formula C37H64NO5PY34 and a molecular weight of 3656.70 g/mol. Its IUPAC name is 6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium).

Molecular Properties

• Compound Name: 6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium)
• PubChem CID: 158874070
• Molecular Formula: C37H64NO5PY34
• Molecular Weight: 3656.70 g/mol
• Exact Mass: 3656.25
• IUPAC Name: 6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium)
• SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(=O)NCCCCCCOP(C)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C37H64NO5P.34Y/c1-8-28(26(2)3)14-13-27(4)32-17-18-33-31-16-15-29-25-30(19-21-36(29,5)34(31)20-22-37(32,33)6)43-35(39)38-23-11-9-10-12-24-42-44(7,40)41;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h13-15,26-28,30-34H,8-12,16-25H2,1-7H3,(H,38,39)(H,40,41);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/b14-13+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t27-,28-,30+,31?,32-,33+,34+,36+,37-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1................................../s1
• InChIKey: FRVZWRNZYBXTEB-NJVVSWCDSA-N
• XLogP: 9.84
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3656.70
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium)?

The IUPAC name of 6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium) (CID 158874070) is 6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium).

What is the SMILES notation for 6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium)?

The canonical SMILES for 6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium) is CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(=O)NCCCCCCOP(C)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of 6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium)?

The InChIKey is FRVZWRNZYBXTEB-NJVVSWCDSA-N. The full InChI is InChI=1S/C37H64NO5P.34Y/c1-8-28(26(2)3)14-13-27(4)32-17-18-33-31-16-15-29-25-30(19-21-36(29,5)34(31)20-22-37(32,33)6)43-35(39)38-23-11-9-10-12-24-42-44(7,40)41;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h13-15,26-28,30-34H,8-12,16-25H2,1-7H3,(H,38,39)(H,40,41);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/b14-13+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t27-,28-,30+,31?,32-,33+,34+,36+,37-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1................................../s1.

What are the key properties of 6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium)?

6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium) has a molecular weight of 3656.70 g/mol, XLogP of 9.84, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexoxy-methylphosphinic acid;(yttrium) is sourced from PubChem (CID 158874070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).