(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

C33H56O7 — CID 158334667

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 158334667) has the molecular formula C33H56O7 and a molecular weight of 564.80 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 158334667
• Molecular Formula: C33H56O7
• Molecular Weight: 564.80 g/mol
• Exact Mass: 564.40
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• SMILES: CCC[C@@H](C)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
• InChI: InChI=1S/C33H56O7/c1-8-9-18(2)19-14-15-31(5)23-12-10-20-21(33(23,7)24(35)16-32(19,31)6)11-13-25(30(20,3)4)40-29-28(38)27(37)26(36)22(17-34)39-29/h10,18-19,21-29,34-38H,8-9,11-17H2,1-7H3/t18-,19?,21?,22-,23?,24-,25+,26-,27+,28-,29+,31+,32-,33+/m1/s1
• InChIKey: ANPNVYTVDFNOMI-ATPIXIRUSA-N
• XLogP: 4.18
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.80
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol (CID 158334667) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol is CCC[C@@H](C)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

The InChIKey is ANPNVYTVDFNOMI-ATPIXIRUSA-N. The full InChI is InChI=1S/C33H56O7/c1-8-9-18(2)19-14-15-31(5)23-12-10-20-21(33(23,7)24(35)16-32(19,31)6)11-13-25(30(20,3)4)40-29-28(38)27(37)26(36)22(17-34)39-29/h10,18-19,21-29,34-38H,8-9,11-17H2,1-7H3/t18-,19?,21?,22-,23?,24-,25+,26-,27+,28-,29+,31+,32-,33+/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 564.80 g/mol, XLogP of 4.18, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 158334667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).