1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C34H54O13 — CID 162980886

About 1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 162980886) has the molecular formula C34H54O13 and a molecular weight of 670.79 g/mol. Its IUPAC name is 1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 162980886
• Molecular Formula: C34H54O13
• Molecular Weight: 670.79 g/mol
• Exact Mass: 670.36
• IUPAC Name: 1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CO[C@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4[C@H](O)[C@@H](O)[C@]4(C)[C@@H](C(C)=O)CC[C@]45O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C34H54O13/c1-15(35)20-9-12-34(42)32(20,5)29(40)25(39)28-31(4)10-8-19(13-18(31)7-11-33(28,34)41)46-22-14-21(36)26(17(3)44-22)47-30-24(38)27(43-6)23(37)16(2)45-30/h7,16-17,19-30,36-42H,8-14H2,1-6H3/t16-,17-,19+,20-,21-,22+,23-,24-,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+/m1/s1
• InChIKey: SIHNVIYDUABLCE-IMAHSYCFSA-N
• XLogP: 0.07
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.79
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 162980886) is 1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CO[C@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4[C@H](O)[C@@H](O)[C@]4(C)[C@@H](C(C)=O)CC[C@]45O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O.

What is the InChIKey of 1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is SIHNVIYDUABLCE-IMAHSYCFSA-N. The full InChI is InChI=1S/C34H54O13/c1-15(35)20-9-12-34(42)32(20,5)29(40)25(39)28-31(4)10-8-19(13-18(31)7-11-33(28,34)41)46-22-14-21(36)26(17(3)44-22)47-30-24(38)27(43-6)23(37)16(2)45-30/h7,16-17,19-30,36-42H,8-14H2,1-6H3/t16-,17-,19+,20-,21-,22+,23-,24-,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+/m1/s1.

What are the key properties of 1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 670.79 g/mol, XLogP of 0.07, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 162980886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).