[(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate

C41H66O10 — CID 45050661

About [(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate

[(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 45050661) has the molecular formula C41H66O10 and a molecular weight of 718.97 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 45050661
• Molecular Formula: C41H66O10
• Molecular Weight: 718.97 g/mol
• Exact Mass: 718.47
• IUPAC Name: [(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC2CCC3(C)[C@@H](CCC4[C@@H]5CCC(C(C)CCCC(C)C)C5(C)CC[C@@H]43)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C41H66O10/c1-23(2)11-10-12-24(3)32-15-16-33-31-14-13-29-21-30(17-19-40(29,8)34(31)18-20-41(32,33)9)50-39-38(49-28(7)45)37(48-27(6)44)36(47-26(5)43)35(51-39)22-46-25(4)42/h23-24,29-39H,10-22H2,1-9H3/t24?,29-,30?,31?,32?,33-,34-,35?,36+,37-,38+,39?,40?,41?/m0/s1
• InChIKey: DBJIDSRHKLSLAP-SJLXNFEBSA-N
• XLogP: 7.58
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.97
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate (CID 45050661) is [(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2CCC3(C)[C@@H](CCC4[C@@H]5CCC(C(C)CCCC(C)C)C5(C)CC[C@@H]43)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is DBJIDSRHKLSLAP-SJLXNFEBSA-N. The full InChI is InChI=1S/C41H66O10/c1-23(2)11-10-12-24(3)32-15-16-33-31-14-13-29-21-30(17-19-40(29,8)34(31)18-20-41(32,33)9)50-39-38(49-28(7)45)37(48-27(6)44)36(47-26(5)43)35(51-39)22-46-25(4)42/h23-24,29-39H,10-22H2,1-9H3/t24?,29-,30?,31?,32?,33-,34-,35?,36+,37-,38+,39?,40?,41?/m0/s1.

What are the key properties of [(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?

[(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 718.97 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 45050661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).