[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate

C39H48NO8P — CID 159646885

About [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 159646885) has the molecular formula C39H48NO8P and a molecular weight of 689.79 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
• PubChem CID: 159646885
• Molecular Formula: C39H48NO8P
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.31
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
• SMILES: C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cccc(NC(C)C)c4)cc3)O[C@]12C(=O)COP(=O)(O)O
• InChI: InChI=1S/C39H48NO8P/c1-23(2)40-29-8-6-7-26(19-29)18-25-9-11-27(12-10-25)36-47-34-20-31-30-14-13-28-17-24(3)15-16-37(28,4)35(30)32(41)21-38(31,5)39(34,48-36)33(42)22-46-49(43,44)45/h6-12,15-17,19,23,30-32,34-36,40-41H,3,13-14,18,20-22H2,1-2,4-5H3,(H2,43,44,45)/t30-,31-,32-,34+,35+,36+,37-,38-,39+/m0/s1
• InChIKey: MRBKGTORYOOPFM-NYEMYYSLSA-N
• XLogP: 6.80
• TPSA: 134.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?

The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate (CID 159646885) is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate.

What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?

The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate is C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cccc(NC(C)C)c4)cc3)O[C@]12C(=O)COP(=O)(O)O.

What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?

The InChIKey is MRBKGTORYOOPFM-NYEMYYSLSA-N. The full InChI is InChI=1S/C39H48NO8P/c1-23(2)40-29-8-6-7-26(19-29)18-25-9-11-27(12-10-25)36-47-34-20-31-30-14-13-28-17-24(3)15-16-37(28,4)35(30)32(41)21-38(31,5)39(34,48-36)33(42)22-46-49(43,44)45/h6-12,15-17,19,23,30-32,34-36,40-41H,3,13-14,18,20-22H2,1-2,4-5H3,(H2,43,44,45)/t30-,31-,32-,34+,35+,36+,37-,38-,39+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 689.79 g/mol, XLogP of 6.80, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 159646885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).