(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

C28H40O7 — CID 53361001

About (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one (PubChem CID 53361001) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one.

Molecular Properties

• Compound Name: (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
• PubChem CID: 53361001
• Molecular Formula: C28H40O7
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.28
• IUPAC Name: (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
• SMILES: C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C[C@@]1(C)O
• InChI: InChI=1S/C28H40O7/c1-14-23(30)34-19(13-25(14,3)31)27(5,32)17-9-8-15-20-16(10-12-24(15,17)2)26(4)18(29)7-6-11-28(26,33)22-21(20)35-22/h6-7,14-17,19-22,31-33H,8-13H2,1-5H3/t14-,15-,16-,17-,19+,20-,21-,22-,24-,25+,26-,27+,28-/m0/s1
• InChIKey: TZGRZUNWHGVRMU-RBAHIWJHSA-N
• XLogP: 2.55
• TPSA: 116.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one?

The IUPAC name of (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one (CID 53361001) is (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one.

What is the SMILES notation for (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one?

The canonical SMILES for (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one is C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C[C@@]1(C)O.

What is the InChIKey of (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one?

The InChIKey is TZGRZUNWHGVRMU-RBAHIWJHSA-N. The full InChI is InChI=1S/C28H40O7/c1-14-23(30)34-19(13-25(14,3)31)27(5,32)17-9-8-15-20-16(10-12-24(15,17)2)26(4)18(29)7-6-11-28(26,33)22-21(20)35-22/h6-7,14-17,19-22,31-33H,8-13H2,1-5H3/t14-,15-,16-,17-,19+,20-,21-,22-,24-,25+,26-,27+,28-/m0/s1.

What are the key properties of (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one?

(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one has a molecular weight of 488.62 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one is sourced from PubChem (CID 53361001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).