methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate

C27H40O5 — CID 170908044

IUPACmethyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate
SMILESC#CCC[C@@]1(C)C(=O)CCC2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)[C@@H](OC(C)=O)CC21
InChIInChI=1S/C27H40O5/c1-7-8-15-26(4)22-16-24(32-18(3)28)27(5)20(17(2)9-14-25(30)31-6)11-12-21(27)19(22)10-13-23(26)29/h1,17,19-22,24H,8-16H2,2-6H3/t17-,19?,20-,21?,22?,24+,26-,27-/m1/s1
InChIKeyIFZDCUYBLNVFHH-SVWWGUJSSA-N
MW444.61 g/mol
LogP4.96
Rot. Bonds7

About methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate

methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate (PubChem CID 170908044) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate
PubChem CID170908044
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Namemethyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate
SMILESC#CCC[C@@]1(C)C(=O)CCC2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)[C@@H](OC(C)=O)CC21
InChIInChI=1S/C27H40O5/c1-7-8-15-26(4)22-16-24(32-18(3)28)27(5)20(17(2)9-14-25(30)31-6)11-12-21(27)19(22)10-13-23(26)29/h1,17,19-22,24H,8-16H2,2-6H3/t17-,19?,20-,21?,22?,24+,26-,27-/m1/s1
InChIKeyIFZDCUYBLNVFHH-SVWWGUJSSA-N
XLogP4.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922205
methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922202
methyl 4-[(5R,12R)-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 45048441
methyl (4R)-4-[(1R,3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-1,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162860828
methyl (4R)-4-[(5R,8R,9R,10S,12S,13R,14R,17S)-12-acetyloxy-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125031954
methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 91884937
methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23631717
methyl 4-(7,12-diacetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 622803
methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 10951017
3-[[(8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl]oxy]-3-oxopropanoic acid
CID 102184946
methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 2754264
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate (CID 170908044) is methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate is C#CCC[C@@]1(C)C(=O)CCC2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)[C@@H](OC(C)=O)CC21.
What is the InChIKey of methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate?
The InChIKey is IFZDCUYBLNVFHH-SVWWGUJSSA-N. The full InChI is InChI=1S/C27H40O5/c1-7-8-15-26(4)22-16-24(32-18(3)28)27(5)20(17(2)9-14-25(30)31-6)11-12-21(27)19(22)10-13-23(26)29/h1,17,19-22,24H,8-16H2,2-6H3/t17-,19?,20-,21?,22?,24+,26-,27-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate?
methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate has a molecular weight of 444.61 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate is sourced from PubChem (CID 170908044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).