3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C29H43NO9 — CID 172952625

About 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 172952625) has the molecular formula C29H43NO9 and a molecular weight of 549.66 g/mol. Its IUPAC name is 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 172952625
• Molecular Formula: C29H43NO9
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.29
• IUPAC Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O
• InChI: InChI=1S/C29H43NO9/c1-16-25(33)22(31)12-24(38-16)39-18-3-8-27(15-30-36)20-4-7-26(2)19(17-11-23(32)37-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-36H,3-10,12-14H2,1-2H3/b30-15+/t16-,18+,19-,20+,21-,22-,24+,25+,26-,27+,28+,29+/m1/s1
• InChIKey: IBMQXPXDNMNOFQ-ZLAZCGCJSA-N
• XLogP: 2.04
• TPSA: 158.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 172952625) is 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O.

What is the InChIKey of 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is IBMQXPXDNMNOFQ-ZLAZCGCJSA-N. The full InChI is InChI=1S/C29H43NO9/c1-16-25(33)22(31)12-24(38-16)39-18-3-8-27(15-30-36)20-4-7-26(2)19(17-11-23(32)37-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-36H,3-10,12-14H2,1-2H3/b30-15+/t16-,18+,19-,20+,21-,22-,24+,25+,26-,27+,28+,29+/m1/s1.

What are the key properties of 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 549.66 g/mol, XLogP of 2.04, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 172952625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).