(2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid

C40H60O11 — CID 10312622

About (2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid

(2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid (PubChem CID 10312622) has the molecular formula C40H60O11 and a molecular weight of 716.91 g/mol. Its IUPAC name is (2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid
• PubChem CID: 10312622
• Molecular Formula: C40H60O11
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.41
• IUPAC Name: (2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid
• SMILES: CC(=O)O[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)C(CC[C@@]4(C)C3C(O)C[C@H]3/C(=C(\CCCC(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@@]34C)[C@@H]2C)C=C[C@@H]1OC(C)=O
• InChI: InChI=1S/C40H60O11/c1-21(2)11-10-12-26(36(45)46)34-28-19-29(44)35-38(7)17-16-30(50-33-14-13-31(47-23(4)41)37(51-33)49-25(6)43)22(3)27(38)15-18-39(35,8)40(28,9)20-32(34)48-24(5)42/h13-14,21-22,27-33,35,37,44H,10-12,15-20H2,1-9H3,(H,45,46)/b34-26-/t22-,27?,28-,29?,30+,31-,32-,33-,35?,37-,38-,39-,40-/m0/s1
• InChIKey: LEOHNDHXSPJYLL-MIVMZCLJSA-N
• XLogP: 6.50
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid?

The IUPAC name of (2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid (CID 10312622) is (2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid.

What is the SMILES notation for (2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid?

The canonical SMILES for (2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid is CC(=O)O[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)C(CC[C@@]4(C)C3C(O)C[C@H]3/C(=C(\CCCC(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@@]34C)[C@@H]2C)C=C[C@@H]1OC(C)=O.

What is the InChIKey of (2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid?

The InChIKey is LEOHNDHXSPJYLL-MIVMZCLJSA-N. The full InChI is InChI=1S/C40H60O11/c1-21(2)11-10-12-26(36(45)46)34-28-19-29(44)35-38(7)17-16-30(50-33-14-13-31(47-23(4)41)37(51-33)49-25(6)43)22(3)27(38)15-18-39(35,8)40(28,9)20-32(34)48-24(5)42/h13-14,21-22,27-33,35,37,44H,10-12,15-20H2,1-9H3,(H,45,46)/b34-26-/t22-,27?,28-,29?,30+,31-,32-,33-,35?,37-,38-,39-,40-/m0/s1.

What are the key properties of (2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid?

(2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid has a molecular weight of 716.91 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3R,4S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3-[[(2R,3S,6S)-2,3-diacetyloxy-3,6-dihydro-2H-pyran-6-yl]oxy]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid is sourced from PubChem (CID 10312622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).