methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate

C29H44O6 — CID 169432726

IUPACmethyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate
SMILESCOC(=O)CCCCOC1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(C)=O)CC[C@H]3[C@H]12
InChIInChI=1S/C29H44O6/c1-18(30)22-9-10-23-27-24(12-14-29(22,23)4)28(3)13-11-21(35-19(2)31)16-20(28)17-25(27)34-15-7-6-8-26(32)33-5/h17,21-25,27H,6-16H2,1-5H3/t21-,22+,23-,24-,25?,27-,28-,29+/m0/s1
InChIKeyDGVHWZDPBPZPAB-DBKVNEPJSA-N
MW488.67 g/mol
LogP5.42
Rot. Bonds8

About methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate

methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate (PubChem CID 169432726) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate
PubChem CID169432726
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Namemethyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate
SMILESCOC(=O)CCCCOC1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(C)=O)CC[C@H]3[C@H]12
InChIInChI=1S/C29H44O6/c1-18(30)22-9-10-23-27-24(12-14-29(22,23)4)28(3)13-11-21(35-19(2)31)16-20(28)17-25(27)34-15-7-6-8-26(32)33-5/h17,21-25,27H,6-16H2,1-5H3/t21-,22+,23-,24-,25?,27-,28-,29+/m0/s1
InChIKeyDGVHWZDPBPZPAB-DBKVNEPJSA-N
XLogP5.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate with MolForge

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Related Compounds

[(3R,7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078507
[(3R,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078506
[(3S,8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162955555
[(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15485199
[(3S,8S,9S,10R,13S,14S)-7,17-diformyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 175581917
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 67415614
[(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67171818
[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 69043656
[(3R,7S,8S,9S,10S,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 125031914
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031709
1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 18649300
[(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 54243603

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate?
The IUPAC name of methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate (CID 169432726) is methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate.
What is the SMILES notation for methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate?
The canonical SMILES for methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate is COC(=O)CCCCOC1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(C)=O)CC[C@H]3[C@H]12.
What is the InChIKey of methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate?
The InChIKey is DGVHWZDPBPZPAB-DBKVNEPJSA-N. The full InChI is InChI=1S/C29H44O6/c1-18(30)22-9-10-23-27-24(12-14-29(22,23)4)28(3)13-11-21(35-19(2)31)16-20(28)17-25(27)34-15-7-6-8-26(32)33-5/h17,21-25,27H,6-16H2,1-5H3/t21-,22+,23-,24-,25?,27-,28-,29+/m0/s1.
What are the key properties of methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate?
methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate has a molecular weight of 488.67 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate is sourced from PubChem (CID 169432726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).