(2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

C28H42O11 — CID 10962695

About (2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

(2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (PubChem CID 10962695) has the molecular formula C28H42O11 and a molecular weight of 554.63 g/mol. Its IUPAC name is (2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: (2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• PubChem CID: 10962695
• Molecular Formula: C28H42O11
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.27
• IUPAC Name: (2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• SMILES: CO[C@](O)([C@H]1CC(C)=C(CO)C(=O)O1)[C@]1(O)C[C@H](O)[C@@]2(O)[C@@H]3C[C@@H](O)[C@@]4(O)CCCC(=O)[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C28H42O11/c1-14-10-21(39-22(33)15(14)13-29)28(37,38-4)26(35)12-20(32)27(36)17-11-19(31)25(34)8-5-6-18(30)24(25,3)16(17)7-9-23(26,27)2/h16-17,19-21,29,31-32,34-37H,5-13H2,1-4H3/t16?,17-,19-,20+,21-,23-,24+,25+,26+,27+,28-/m1/s1
• InChIKey: IJUPCHRAFFSSMY-KDCPBZIZSA-N
• XLogP: -0.54
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?

The IUPAC name of (2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (CID 10962695) is (2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.

What is the SMILES notation for (2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?

The canonical SMILES for (2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one is CO[C@](O)([C@H]1CC(C)=C(CO)C(=O)O1)[C@]1(O)C[C@H](O)[C@@]2(O)[C@@H]3C[C@@H](O)[C@@]4(O)CCCC(=O)[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?

The InChIKey is IJUPCHRAFFSSMY-KDCPBZIZSA-N. The full InChI is InChI=1S/C28H42O11/c1-14-10-21(39-22(33)15(14)13-29)28(37,38-4)26(35)12-20(32)27(36)17-11-19(31)25(34)8-5-6-18(30)24(25,3)16(17)7-9-23(26,27)2/h16-17,19-21,29,31-32,34-37H,5-13H2,1-4H3/t16?,17-,19-,20+,21-,23-,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of (2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?

(2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 554.63 g/mol, XLogP of -0.54, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10962695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).