2-[4,5-dihydroxy-2-[[(14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C42H72O11 — CID 134339313

About 2-[4,5-dihydroxy-2-[[(14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[4,5-dihydroxy-2-[[(14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 134339313) has the molecular formula C42H72O11 and a molecular weight of 753.03 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-[[(14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-2-[[(14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 134339313
• Molecular Formula: C42H72O11
• Molecular Weight: 753.03 g/mol
• Exact Mass: 752.51
• IUPAC Name: 2-[4,5-dihydroxy-2-[[(14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(OC4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC12C
• InChI: InChI=1S/C42H72O11/c1-21(2)12-11-16-42(10,49)24-13-18-41(9)29(24)25(43)20-27-39(7)17-15-28(38(5,6)26(39)14-19-40(27,41)8)52-37-35(33(47)31(45)23(4)51-37)53-36-34(48)32(46)30(44)22(3)50-36/h12,22-37,43-49H,11,13-20H2,1-10H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41-,42+/m1/s1
• InChIKey: HIYNPXIPSDQYKY-YUKWJHAVSA-N
• XLogP: 4.20
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.03
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4,5-dihydroxy-2-[[(14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 134339313) is 2-[4,5-dihydroxy-2-[[(14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for 2-[4,5-dihydroxy-2-[[(14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(OC4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC12C.

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

The InChIKey is HIYNPXIPSDQYKY-YUKWJHAVSA-N. The full InChI is InChI=1S/C42H72O11/c1-21(2)12-11-16-42(10,49)24-13-18-41(9)29(24)25(43)20-27-39(7)17-15-28(38(5,6)26(39)14-19-40(27,41)8)52-37-35(33(47)31(45)23(4)51-37)53-36-34(48)32(46)30(44)22(3)50-36/h12,22-37,43-49H,11,13-20H2,1-10H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41-,42+/m1/s1.

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

2-[4,5-dihydroxy-2-[[(14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 753.03 g/mol, XLogP of 4.20, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-2-[[(14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 134339313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).