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

C40H62O6 — CID 152889277

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

[(2S)-6-[[(10R,17R)-10,13-dimethyl-17-(2-methyl-8-oxo-7-prop-2-enoxyoctan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 152889277) has the molecular formula C40H62O6 and a molecular weight of 638.93 g/mol. Its IUPAC name is [(2S)-6-[[(10R,17R)-10,13-dimethyl-17-(2-methyl-8-oxo-7-prop-2-enoxyoctan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S)-6-[[(10R,17R)-10,13-dimethyl-17-(2-methyl-8-oxo-7-prop-2-enoxyoctan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 152889277
• Molecular Formula: C40H62O6
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.45
• IUPAC Name: [(2S)-6-[[(10R,17R)-10,13-dimethyl-17-(2-methyl-8-oxo-7-prop-2-enoxyoctan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: C=CCOC(C=O)CCCCC(C)(C)[C@H]1CCC2C3CC=C4CC(OC5C=CC(C)[C@@H](COC(C)=O)O5)CC[C@]4(C)C3CCC21C
• InChI: InChI=1S/C40H62O6/c1-8-23-43-31(25-41)11-9-10-20-38(4,5)36-16-15-33-32-14-13-29-24-30(18-21-39(29,6)34(32)19-22-40(33,36)7)45-37-17-12-27(2)35(46-37)26-44-28(3)42/h8,12-13,17,25,27,30-37H,1,9-11,14-16,18-24,26H2,2-7H3/t27?,30?,31?,32?,33?,34?,35-,36-,37?,39+,40?/m1/s1
• InChIKey: UDCWWGZMTMAXMK-AEYRPFAGSA-N
• XLogP: 8.79
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-6-[[(10R,17R)-10,13-dimethyl-17-(2-methyl-8-oxo-7-prop-2-enoxyoctan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 152889277) is [(2S)-6-[[(10R,17R)-10,13-dimethyl-17-(2-methyl-8-oxo-7-prop-2-enoxyoctan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

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

The canonical SMILES for [(2S)-6-[[(10R,17R)-10,13-dimethyl-17-(2-methyl-8-oxo-7-prop-2-enoxyoctan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C=CCOC(C=O)CCCCC(C)(C)[C@H]1CCC2C3CC=C4CC(OC5C=CC(C)[C@@H](COC(C)=O)O5)CC[C@]4(C)C3CCC21C.

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

The InChIKey is UDCWWGZMTMAXMK-AEYRPFAGSA-N. The full InChI is InChI=1S/C40H62O6/c1-8-23-43-31(25-41)11-9-10-20-38(4,5)36-16-15-33-32-14-13-29-24-30(18-21-39(29,6)34(32)19-22-40(33,36)7)45-37-17-12-27(2)35(46-37)26-44-28(3)42/h8,12-13,17,25,27,30-37H,1,9-11,14-16,18-24,26H2,2-7H3/t27?,30?,31?,32?,33?,34?,35-,36-,37?,39+,40?/m1/s1.

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

[(2S)-6-[[(10R,17R)-10,13-dimethyl-17-(2-methyl-8-oxo-7-prop-2-enoxyoctan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 638.93 g/mol, XLogP of 8.79, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-6-[[(10R,17R)-10,13-dimethyl-17-(2-methyl-8-oxo-7-prop-2-enoxyoctan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 152889277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).