[(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C37H56O7 — CID 178179181

About [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 178179181) has the molecular formula C37H56O7 and a molecular weight of 612.85 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 178179181
• Molecular Formula: C37H56O7
• Molecular Weight: 612.85 g/mol
• Exact Mass: 612.40
• IUPAC Name: [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: CCCOCC/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C37H56O7/c1-7-20-40-21-8-9-24(2)30-12-13-31-29-11-10-27-22-28(16-18-36(27,5)32(29)17-19-37(30,31)6)43-35-15-14-33(42-26(4)39)34(44-35)23-41-25(3)38/h9-10,14-15,28-35H,7-8,11-13,16-23H2,1-6H3/b24-9+/t28-,29-,30+,31-,32-,33-,34+,35?,36-,37+/m0/s1
• InChIKey: MNYBUWCKNZMWEH-NKWJPKORSA-N
• XLogP: 7.49
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.85
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The IUPAC name of [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 178179181) is [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCCOCC/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The InChIKey is MNYBUWCKNZMWEH-NKWJPKORSA-N. The full InChI is InChI=1S/C37H56O7/c1-7-20-40-21-8-9-24(2)30-12-13-31-29-11-10-27-22-28(16-18-36(27,5)32(29)17-19-37(30,31)6)43-35-15-14-33(42-26(4)39)34(44-35)23-41-25(3)38/h9-10,14-15,28-35H,7-8,11-13,16-23H2,1-6H3/b24-9+/t28-,29-,30+,31-,32-,33-,34+,35?,36-,37+/m0/s1.

What are the key properties of [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

[(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 612.85 g/mol, XLogP of 7.49, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-5-propoxypent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 178179181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).