(2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C36H56O12 — CID 23955803

About (2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 23955803) has the molecular formula C36H56O12 and a molecular weight of 680.83 g/mol. Its IUPAC name is (2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

• Compound Name: (2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
• PubChem CID: 23955803
• Molecular Formula: C36H56O12
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.38
• IUPAC Name: (2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
• SMILES: CC1(C)C(=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2C1=CCC1[C@@]2(C)C(=O)C[C@]2(C)C(C3(C)CCC(C(C)(O)CO)O3)[C@H](O)C[C@@]12C
• InChI: InChI=1S/C36H56O12/c1-31(2)17-8-9-22-32(3)13-19(39)28(35(6)11-10-24(48-35)34(5,45)16-38)33(32,4)14-23(40)36(22,7)18(17)12-20(29(31)44)46-30-27(43)26(42)25(41)21(15-37)47-30/h8,18-22,24-28,30,37-39,41-43,45H,9-16H2,1-7H3/t18?,19-,20+,21-,22?,24?,25-,26+,27-,28?,30-,32+,33-,34?,35?,36+/m1/s1
• InChIKey: YEBCXEIAFYZUEM-VHTNCZKDSA-N
• XLogP: 0.79
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?

The IUPAC name of (2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 23955803) is (2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

What is the SMILES notation for (2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?

The canonical SMILES for (2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is CC1(C)C(=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2C1=CCC1[C@@]2(C)C(=O)C[C@]2(C)C(C3(C)CCC(C(C)(O)CO)O3)[C@H](O)C[C@@]12C.

What is the InChIKey of (2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?

The InChIKey is YEBCXEIAFYZUEM-VHTNCZKDSA-N. The full InChI is InChI=1S/C36H56O12/c1-31(2)17-8-9-22-32(3)13-19(39)28(35(6)11-10-24(48-35)34(5,45)16-38)33(32,4)14-23(40)36(22,7)18(17)12-20(29(31)44)46-30-27(43)26(42)25(41)21(15-37)47-30/h8,18-22,24-28,30,37-39,41-43,45H,9-16H2,1-7H3/t18?,19-,20+,21-,22?,24?,25-,26+,27-,28?,30-,32+,33-,34?,35?,36+/m1/s1.

What are the key properties of (2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?

(2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 680.83 g/mol, XLogP of 0.79, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9R,13R,14S,16R)-17-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 23955803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).