11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

C30H40O10 — CID 162900640

About 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 162900640) has the molecular formula C30H40O10 and a molecular weight of 560.64 g/mol. Its IUPAC name is 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

• Compound Name: 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
• PubChem CID: 162900640
• Molecular Formula: C30H40O10
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.26
• IUPAC Name: 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES: CC1OC(OC2C=C3CCC4C(C(O)CC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C=O)CC2)C(O)C(O)C1O
• InChI: InChI=1S/C30H40O10/c1-15-24(34)25(35)26(36)27(39-15)40-18-7-9-29(14-31)17(11-18)4-5-20-23(29)21(32)12-28(2)19(8-10-30(20,28)37)16-3-6-22(33)38-13-16/h3,6,11,13-15,18-21,23-27,32,34-37H,4-5,7-10,12H2,1-2H3
• InChIKey: LARYEDCXWRWYOW-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 166.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?

The IUPAC name of 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (CID 162900640) is 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.

What is the SMILES notation for 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?

The canonical SMILES for 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is CC1OC(OC2C=C3CCC4C(C(O)CC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C=O)CC2)C(O)C(O)C1O.

What is the InChIKey of 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?

The InChIKey is LARYEDCXWRWYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O10/c1-15-24(34)25(35)26(36)27(39-15)40-18-7-9-29(14-31)17(11-18)4-5-20-23(29)21(32)12-28(2)19(8-10-30(20,28)37)16-3-6-22(33)38-13-16/h3,6,11,13-15,18-21,23-27,32,34-37H,4-5,7-10,12H2,1-2H3.

What are the key properties of 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?

11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 560.64 g/mol, XLogP of 1.16, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 162900640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).